Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization basicity/ CONF109 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.769,-1.5511,-.3213;-3.0293,-.7177,.1079;-3.5617,-2.0852,-.4141;2.4421,1.5974,.8203;.7093,-2.3259,-.3949;-.5795,-2.9347,1.6426;-2.6828,1.0993,.5111;-3.3288,1.766,.7586;1.5148,1.5835,.4548;.8561,1.1356,1.1045;-2.3525,1.3352,-.3689;1.4405,1.0847,-.5101;1.1777,-2.1431,-1.2272;1.9265,-2.7397,-1.2771;3.9578,1.5941,1.4002;4.6333,2.0352,.8788;-.4967,-2.2136,1.0136;-1.3582,-2.1335,.5506;-.2029,.4457,1.8956;-1.0772,.7842,1.6491;-.2377,-.5141,1.7263;-1.5753,.5914,-2.1198;-1.8745,-.3155,-1.9714;-1.9091,.8469,-2.984;1.2399,.4451,-1.6682;1.3175,-.5391,-1.5616;.3328,.6029,-1.9831;4.0968,1.8711,2.3093; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228790/Gau-6838.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228790/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF109 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 17 8 11 20 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 27 26 27 0.9729 0.9603 1.7578 1.8932 0.9968 1.6229 0.9724 1.8577 0.9605 0.9607 0.9691 1.993 1.0279 1.0887 1.491 2.055 1.3382 0.9587 1.6444 0.9606 0.9605 0.9812 1.861 0.9694 0.9753 0.9664 0.9611 1.913 0.9929 0.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 13 2 2 2 8 8 11 4 4 10 7 5 5 14 4 4 16 5 5 5 6 6 18 1 10 10 20 7 11 11 11 23 23 24 12 12 26 22 1 1 1 2 5 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 18 18 7 17 8 11 20 11 20 20 10 12 12 22 14 26 26 16 28 28 6 18 21 18 21 21 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 107.3562 106.241 121.744 150.1347 161.868 126.7144 95.8837 96.7367 107.1095 120.2855 106.4045 111.7471 113.2547 108.4706 144.541 107.6881 113.4776 122.0066 117.5074 118.2162 106.2349 120.4733 102.5436 104.7867 107.1316 116.5363 103.2026 164.9467 110.1269 112.8698 105.5045 157.9626 95.263 122.5852 108.3123 106.2608 107.6714 114.1479 111.6643 110.0146 105.5668 162.1636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 17 13 9 9 9 17 13 4 10 12 21 26 4 10 12 21 26 15 19 25 19 25 15 19 25 19 25 14 5 1 2 1 14 5 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0325 175.1508 168.6736 169.5315 179.8104 186.1605 178.8912 188.619 176.8329 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 18 2 3 1 1 1 10 10 12 12 17 17 13 13 13 2 8 20 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 5 14 14 5 6 21 5 5 6 6 18 18 10 21 11 23 24 12 26 1 1 1 1 2 2 2 9 9 9 9 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 22 22 22 25 25 2 2 18 18 7 7 7 15 15 15 15 13 13 17 17 17 11 11 11 20 20 20 19 19 19 19 25 25 25 25 22 22 22 25 25 25 25 18 18 18 19 19 19 19 19 19 20 20 27 27 27 27 27 7 7 17 17 8 11 20 16 28 16 28 14 26 6 18 21 22 22 22 19 19 19 20 21 20 21 26 27 26 27 23 24 27 12 27 12 27 1 1 1 10 20 10 20 10 20 7 7 25 25 25 22 22 -160.045 68.259 -45.9102 -168.975 157.7676 41.2931 -66.0479 -176.8451 -46.9144 60.6902 -169.3791 175.084 36.921 166.9277 48.1734 -59.3277 -19.7424 -151.0837 79.0741 52.9204 -167.0739 -45.2651 157.6453 -86.6275 -77.0269 38.7003 72.3135 -172.1363 -52.1409 63.4093 18.4416 131.5582 -92.143 38.9191 -77.0341 -92.43 151.6168 -79.8358 152.4125 28.8729 -2.2394 113.1703 135.9571 -108.6331 -107.5631 7.8466 69.5794 -52.5079 55.7857 -46.1517 -163.855 -67.191 53.4285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 602.6221188240 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 61 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00026 0.00072 0.00144 0.00187 0.00227 0.00316 0.00430 0.00706 0.00736 0.00881 0.01198 0.01249 0.01709 0.01916 0.02062 0.02242 0.02327 0.02568 0.02875 0.02986 0.03223 0.03598 0.03716 0.03851 0.03984 0.04235 0.04600 0.04763 0.05235 0.05435 0.05850 0.06042 0.06190 0.06559 0.07257 0.07415 0.07806 0.08067 0.08322 0.08635 0.09391 0.09484 0.09780 0.10113 0.10411 0.10984 0.11081 0.11776 0.12584 0.13103 0.13551 0.14148 0.15279 0.15694 0.16145 0.16886 0.17166 0.20581 0.31470 0.39837 0.46566 0.47990 0.48528 0.49569 0.51029 0.51752 0.52320 0.53075 0.53710 0.55259 0.55305 0.55320 0.55362 0.55835 0.56958 0.57937 0.60899 -3.80042096e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.84777 1.82218 3.45970 3.57880 1.87885 3.09735 1.84193 3.51201 1.82180 1.82196 1.84262 3.60749 1.93513 2.02574 2.87492 3.74576 2.62383 1.81711 3.22221 1.81979 1.82057 1.85171 3.57214 1.84052 1.84387 1.84219 1.82279 3.54606 1.86418 1.84354 1.87250 1.86477 2.08614 2.53512 2.80575 2.23841 1.66622 1.66933 1.87648 2.07174 1.88514 1.97854 1.99647 1.86435 2.47014 1.89000 2.04002 2.27317 2.23715 2.15757 1.87095 2.09262 1.93379 1.70760 1.86881 2.03975 1.79885 2.82544 1.93627 2.03489 1.84562 2.82921 1.62128 2.15397 1.86078 1.86412 1.95779 1.97470 1.91537 1.95792 1.85897 2.93098 3.19765 3.05967 3.00892 2.90341 3.00757 3.12937 3.33550 3.14768 3.28083 2.93153 -2.71752 1.30881 -0.83749 -2.96486 2.73724 0.68795 -1.21024 1.38350 -1.98550 -0.78802 2.12617 -2.90826 -0.14192 -2.85110 1.24170 -0.63003 -0.40704 -2.72886 1.29921 1.09148 -2.75233 -0.61253 2.73718 -1.49080 -1.33339 0.72181 1.20851 -3.04674 -0.97856 1.04938 0.40097 2.36173 -1.59166 1.14831 -0.90337 -2.43814 1.79336 -1.37836 2.59380 0.43265 0.05547 2.10590 2.35476 -1.87799 -1.90602 0.14441 1.14438 -1.07725 0.76857 -0.98166 -3.09199 -0.92158 1.17436 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 0.00001 -0.00001 0.00007 0.00000 -0.00009 -0.00000 -0.00000 -0.00001 0.00015 0.00000 0.00000 -0.00002 0.00029 0.00000 -0.00000 -0.00006 0.00000 0.00000 0.00002 -0.00021 -0.00001 0.00001 -0.00001 -0.00000 -0.00022 0.00000 0.00001 -0.00001 0.00006 0.00007 0.00008 0.00008 -0.00001 0.00012 -0.00004 -0.00002 0.00002 -0.00008 0.00001 0.00002 0.00000 -0.00017 -0.00001 0.00003 -0.00003 -0.00004 -0.00013 -0.00005 0.00011 -0.00005 -0.00010 -0.00000 -0.00000 0.00003 -0.00004 0.00012 -0.00006 -0.00000 -0.00005 0.00006 -0.00007 -0.00011 0.00000 0.00007 0.00006 -0.00012 -0.00003 -0.00004 0.00012 0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00008 0.00001 -0.00002 -0.00016 0.00003 -0.00001 -0.00013 -0.00032 -0.00041 0.00023 0.00015 0.00022 0.00169 0.00024 0.00167 0.00022 -0.00027 -0.00031 0.00041 0.00037 0.00039 0.00016 0.00011 0.00015 -0.00002 -0.00004 -0.00012 0.00004 0.00009 0.00007 0.00012 0.00001 -0.00012 -0.00001 -0.00014 -0.00019 -0.00016 -0.00027 0.00005 0.00014 0.00002 0.00010 0.00042 0.00031 0.00030 -0.00022 -0.00006 -0.00016 -0.00000 -0.00016 0.00000 0.00003 0.00003 0.00128 0.00123 0.00112 -0.00109 -0.00127 0.00000 -0.00000 -0.00028 -0.00017 -0.00001 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00014 -0.00009 0.00001 0.00000 -0.00015 -0.00000 -0.00000 0.00002 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00009 0.00002 0.00000 0.00000 0.00005 0.00001 0.00012 0.00018 -0.00004 0.00004 -0.00004 0.00001 0.00003 0.00001 0.00006 0.00004 0.00001 -0.00007 0.00007 -0.00009 0.00001 0.00000 0.00007 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00006 -0.00004 0.00000 -0.00005 0.00011 0.00002 -0.00004 0.00011 -0.00004 0.00003 -0.00000 -0.00006 -0.00003 0.00006 -0.00006 -0.00002 0.00003 0.00003 0.00000 -0.00006 -0.00001 -0.00008 -0.00002 -0.00002 0.00000 0.00007 0.00007 -0.00003 -0.00008 -0.00019 -0.00025 0.00012 0.00010 0.00009 -0.00019 0.00021 -0.00032 0.00009 -0.00031 -0.00033 0.00034 0.00036 0.00042 0.00001 0.00004 -0.00001 -0.00003 -0.00010 -0.00006 -0.00025 -0.00019 -0.00013 -0.00007 0.00018 0.00015 0.00006 0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00011 -0.00006 0.00036 0.00039 0.00033 -0.00008 -0.00010 -0.00006 -0.00008 -0.00002 -0.00005 0.00007 -0.00005 -0.00004 -0.00016 -0.00009 0.00006 0.00009 0.00000 -0.00000 -0.00057 -0.00016 -0.00002 0.00016 0.00000 -0.00009 -0.00000 0.00000 0.00001 0.00016 0.00003 0.00001 -0.00016 0.00020 0.00001 0.00000 -0.00020 0.00000 -0.00000 0.00004 -0.00026 -0.00001 0.00001 -0.00001 -0.00000 -0.00031 0.00002 0.00001 -0.00001 0.00012 0.00009 0.00021 0.00026 -0.00005 0.00016 -0.00008 -0.00001 0.00006 -0.00007 0.00007 0.00007 0.00001 -0.00024 0.00006 -0.00006 -0.00002 -0.00003 -0.00006 -0.00007 0.00010 -0.00009 -0.00010 0.00002 0.00006 -0.00001 -0.00004 0.00007 0.00006 0.00001 -0.00009 0.00017 -0.00011 -0.00008 0.00000 0.00001 0.00004 -0.00006 -0.00008 -0.00005 0.00015 0.00005 -0.00001 -0.00008 0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00009 0.00011 -0.00004 -0.00021 -0.00051 -0.00066 0.00035 0.00024 0.00031 0.00150 0.00045 0.00135 0.00031 -0.00058 -0.00063 0.00076 0.00073 0.00081 0.00017 0.00015 0.00013 -0.00005 -0.00014 -0.00018 -0.00021 -0.00010 -0.00005 0.00005 0.00019 0.00003 0.00005 -0.00011 -0.00021 -0.00012 -0.00027 0.00002 0.00016 -0.00009 0.00005 0.00077 0.00070 0.00063 -0.00030 -0.00016 -0.00022 -0.00009 -0.00018 -0.00005 0.00010 -0.00002 0.00124 0.00107 0.00103 -0.00102 -0.00118 1.84777 1.82217 3.45914 3.57864 1.87883 3.09751 1.84194 3.51192 1.82180 1.82197 1.84262 3.60764 1.93516 2.02574 2.87476 3.74596 2.62384 1.81711 3.22201 1.81979 1.82057 1.85175 3.57188 1.84051 1.84388 1.84218 1.82279 3.54575 1.86421 1.84355 1.87249 1.86488 2.08622 2.53533 2.80601 2.23837 1.66638 1.66926 1.87647 2.07179 1.88507 1.97861 1.99654 1.86436 2.46990 1.89006 2.03996 2.27315 2.23711 2.15751 1.87089 2.09272 1.93370 1.70750 1.86882 2.03981 1.79884 2.82540 1.93634 2.03495 1.84563 2.82912 1.62145 2.15386 1.86070 1.86412 1.95781 1.97473 1.91531 1.95784 1.85892 2.93113 3.19769 3.05966 3.00884 2.90342 3.00752 3.12943 3.33548 3.14766 3.28074 2.93164 -2.71756 1.30860 -0.83801 -2.96552 2.73759 0.68820 -1.20994 1.38499 -1.98505 -0.78667 2.12648 -2.90884 -0.14255 -2.85034 1.24244 -0.62921 -0.40687 -2.72871 1.29934 1.09143 -2.75247 -0.61271 2.73698 -1.49091 -1.33344 0.72186 1.20870 -3.04671 -0.97851 1.04927 0.40075 2.36161 -1.59194 1.14833 -0.90321 -2.43823 1.79341 -1.37758 2.59450 0.43329 0.05516 2.10574 2.35454 -1.87807 -1.90621 0.14437 1.14449 -1.07726 0.76981 -0.98059 -3.09096 -0.92260 1.17318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001155 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.900182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 17 8 11 20 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 27 26 27 0.9778 0.9643 1.8308 1.8938 0.9942 1.639 0.9747 1.8585 0.9641 0.9641 0.9751 1.909 1.024 1.072 1.5213 1.9822 1.3885 0.9616 1.7051 0.963 0.9634 0.9799 1.8903 0.974 0.9757 0.9748 0.9646 1.8765 0.9865 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 13 2 2 2 8 8 11 4 4 10 7 5 5 14 4 4 16 5 5 5 6 6 18 1 10 10 20 7 11 11 11 23 23 24 12 12 26 22 1 1 1 2 5 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 18 18 7 17 8 11 20 11 20 20 10 12 12 22 14 26 26 16 28 28 6 18 21 18 21 21 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 107.2865 106.8432 119.5269 145.2516 160.7576 128.2517 95.4676 95.6457 107.5143 118.7019 108.0107 113.3621 114.3893 106.8191 141.5288 108.2891 116.8845 130.2432 128.179 123.6198 107.1976 119.8983 110.7981 97.8381 107.0748 116.8691 103.0667 161.8857 110.9403 116.5907 105.7461 162.1017 92.8925 123.4135 106.6146 106.806 112.1733 113.1419 109.7426 112.1808 106.5114 167.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 17 13 9 9 9 17 4 10 12 21 26 4 10 12 21 15 19 25 19 25 15 19 25 19 14 5 1 2 1 14 5 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3063 172.3984 166.3533 172.3213 179.2995 191.1099 180.349 187.9775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 18 2 3 1 1 1 10 10 12 12 17 17 13 13 13 2 8 20 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 5 14 14 5 6 21 5 5 6 6 18 18 10 21 11 23 24 12 1 1 1 1 2 2 2 9 9 9 9 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 22 22 22 25 2 2 18 18 7 7 7 15 15 15 15 13 13 17 17 17 11 11 11 20 20 20 19 19 19 19 25 25 25 25 22 22 22 25 25 25 25 18 18 18 19 19 19 19 19 19 20 20 27 27 27 27 7 7 17 17 8 11 20 16 28 16 28 14 26 6 18 21 22 22 22 19 19 19 20 21 20 21 26 27 26 27 23 24 27 12 27 12 27 1 1 1 10 20 10 20 10 20 7 7 25 25 25 22 -155.7023 74.9892 -47.9849 -169.8742 156.8321 39.4169 -69.3419 79.2685 -113.7609 -45.1501 121.8205 -166.6312 -8.1314 -163.3559 71.1444 -36.0978 -23.3216 -156.352 74.4392 62.5373 -157.6969 -35.0954 156.829 -85.4168 -76.3974 41.3568 69.2424 -174.5651 -56.0673 60.1252 22.9737 135.3171 -91.1955 65.7933 -51.7592 -139.6954 102.7521 -78.9741 148.6137 24.7893 3.1779 120.6593 134.918 -107.6007 -109.2071 8.2742 65.5684 -61.7216 44.0357 -56.2452 -177.1578 -52.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0241102098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.769,-1.5511,-.3213;-3.0293,-.7177,.1079;-3.5617,-2.0852,-.4141;2.4421,1.5974,.8203;.7093,-2.3259,-.3949;-.5795,-2.9347,1.6426;-2.6828,1.0993,.5112;-3.3288,1.766,.7586;1.5148,1.5835,.4548;.8561,1.1356,1.1045;-2.3525,1.3352,-.3689;1.4405,1.0847,-.5101;1.1777,-2.1431,-1.2272;1.9265,-2.7397,-1.2771;3.9578,1.5941,1.4002;4.6333,2.0352,.8788;-.4967,-2.2136,1.0136;-1.3582,-2.1335,.5506;-.2029,.4457,1.8956;-1.0772,.7842,1.6491;-.2377,-.5141,1.7263;-1.5753,.5914,-2.1198;-1.8745,-.3155,-1.9714;-1.9091,.8469,-2.984;1.2399,.4451,-1.6682;1.3175,-.5391,-1.5617;.3328,.6029,-1.9831;4.0968,1.8711,2.3093; 0.000000 0.972911 0.000000 0.960252 1.557570 0.000000 6.194548 5.983559 7.150543 0.000000 3.564309 4.100703 4.277736 4.457733 0.000000 3.250426 3.643049 3.720843 5.508746 2.486633 0.000000 2.779461 1.893205 3.430716 5.158327 4.905020 4.688009 0.000000 3.533102 2.584915 4.032526 5.773662 5.863422 5.516900 0.960690 0.000000 5.364629 5.105300 6.323324 0.996838 4.080912 5.119657 4.225795 4.856501 0.000000 4.732100 4.418560 5.674140 1.676167 3.775121 4.349464 3.588449 4.246152 1.027894 0.000000 2.916590 2.213477 3.628101 4.946853 4.772690 5.041964 0.969079 1.552363 3.961846 3.536330 0.000000 4.970266 4.858939 5.922768 1.742381 3.490008 4.987024 4.247901 4.981912 1.088693 1.717817 3.803900 0.000000 4.092449 4.638220 4.808987 4.447662 0.972415 3.456986 5.332806 6.287504 4.102405 4.036061 5.029676 3.316911 0.000000 4.937081 5.528720 5.594058 4.845072 1.559246 3.852721 6.259547 7.215495 4.675303 4.672844 5.978269 3.930713 0.958719 0.000000 7.622796 7.472222 8.565729 1.622897 5.398329 6.415322 6.718136 7.316810 2.619625 3.149389 6.558769 3.200905 5.347776 5.484132 0.000000 8.312474 8.178519 9.263215 2.235305 6.003302 7.242732 7.384913 7.967555 3.179495 3.889467 7.130853 3.609251 5.816723 5.896938 0.960599 0.000000 2.717358 3.077598 3.383525 4.816390 1.857673 0.960518 4.000831 4.891036 4.333129 3.613215 4.236583 4.117423 2.798212 3.375852 5.872917 6.662427 0.000000 1.757804 2.234510 2.405844 5.332432 2.281574 1.562277 3.493920 4.374072 4.698867 3.987098 3.723704 4.394883 3.097079 3.807592 6.548082 7.306478 0.981249 0.000000 3.935382 3.540888 4.798076 3.078721 3.709470 3.410724 2.914436 3.578686 2.514093 1.491020 3.246514 2.982642 4.284821 4.974642 4.344606 5.191256 2.817118 3.129891 0.000000 3.492679 2.905459 4.320064 3.705922 4.128250 3.752080 1.993042 2.612726 2.963729 2.039044 2.449951 3.330362 4.682646 5.477526 5.105835 5.896499 3.118926 3.130326 0.969434 0.000000 3.416970 3.233187 4.254182 3.529983 2.945974 2.446006 3.171494 3.961059 3.014608 2.074760 3.504581 3.220880 3.657882 4.319426 4.706751 5.562765 1.860962 2.293503 0.975290 1.548054 0.000000 3.041373 2.964836 3.744242 5.078897 4.087112 5.251702 2.899393 3.569268 4.142597 4.074716 2.055023 3.453876 3.981549 4.905962 6.634085 7.044349 4.341515 3.821417 4.245913 3.806565 4.219416 0.000000 2.247184 2.412201 2.898903 5.485082 3.633587 4.647434 2.969562 3.728348 4.580413 4.361540 2.349780 3.884013 3.634574 4.561445 7.002228 7.483450 3.796202 3.151594 4.281085 3.866988 4.048681 0.966436 0.000000 3.685136 3.641789 4.234751 5.828240 4.860626 6.121612 3.588656 4.106991 4.908219 4.944175 2.697036 4.170893 4.642702 5.521687 7.362086 7.690016 5.228947 4.656195 5.184822 4.707634 5.180041 0.961050 1.541998 0.000000 4.676594 4.767834 5.570461 2.994283 3.095308 5.069005 4.534893 5.339190 2.424607 2.883042 3.922514 1.338166 2.626158 3.281295 4.257097 4.531152 4.156469 4.280486 3.844763 4.060641 3.824404 2.854887 3.220254 3.436382 0.000000 4.388911 4.659786 5.245342 3.391557 2.218971 4.427768 4.794087 5.681956 2.934297 3.182067 4.290062 1.938457 1.644427 2.300972 4.504935 4.855656 3.567513 3.763433 3.903037 4.218390 3.637279 3.155545 3.225984 3.788779 0.992925 0.000000 4.125876 4.173686 4.985440 3.646506 3.352866 5.147119 3.944818 4.719831 2.881304 3.176570 3.217607 1.904963 2.970779 3.769761 5.056700 5.360648 4.195312 4.094790 3.918641 3.900523 3.915712 1.912987 2.390803 2.467257 0.973070 1.565676 0.000000 8.110000 7.894894 9.040004 2.242833 6.033519 6.738589 7.056368 7.586495 3.192006 3.534845 7.003856 3.952670 6.094414 6.231535 0.960486 1.536614 6.282086 6.991969 4.548653 5.328016 4.981712 7.309394 7.665722 8.070872 5.100646 5.340233 5.848172 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.12,.2771,-.5155;-2.9896,-.6867,-.4904;-4.0471,.4359,-.7088;2.9632,-.708,.1142;-.2008,2.3072,-.7627;-1.1682,1.3929,-2.8631;-1.9762,-2.193,.0466;-2.294,-3.0946,.1422;2.0311,-.9019,.4095;1.4096,-1.0866,-.3881;-1.7755,-1.8656,.9363;1.5954,-.1044,1.0089;.119,2.7109,.0621;.5957,3.5096,-.1702;4.4745,-.3624,-.3658;5.1357,-.222,.3167;-.9795,1.1208,-1.9614;-1.8396,.9199,-1.5341;.3682,-1.2963,-1.4344;-.372,-1.806,-1.0709;-.0219,-.4614,-1.7536;-1.6741,-.1883,2.1194;-2.2236,.3598,1.5435;-2.0734,-.1458,2.9925;.9562,.8421,1.7063;.7182,1.6196,1.1364;.1109,.4953,2.0412;4.8835,-.931,-1.023; 0.8839565 0.4799215 0.4560308 -19.28627 -19.28408 -19.28182 -19.28102 -19.27985 -19.27243 -19.25733 -19.25605 -19.25358 -1.19388 -1.18156 -1.17339 -1.17074 -1.16891 -1.15990 -1.15426 -1.14287 -1.13571 -0.70931 -0.70725 -0.69559 -0.69226 -0.68984 -0.68909 -0.68355 -0.67305 -0.66991 -0.66835 -0.58063 -0.57266 -0.56172 -0.55548 -0.54415 -0.54138 -0.52275 -0.51044 -0.50022 -0.48683 -0.47629 -0.47602 -0.47470 -0.46746 -0.45739 -0.45572 -0.44832 -0.13660 -0.10602 -0.09670 -0.08832 -0.08018 -0.05896 -0.04217 -0.02709 -0.02036 -0.01566 -0.01114 -0.00832 -0.00178 0.00609 0.01185 0.01727 0.02210 0.03030 0.03364 0.04215 0.05124 0.05928 0.06852 0.06971 0.07746 0.07824 0.08062 0.09084 0.09770 0.10012 0.10751 0.11141 0.12031 0.12645 0.13034 0.13218 0.13696 0.14261 0.14561 0.15934 0.16736 0.17470 0.18011 0.19307 0.20641 0.20959 0.21347 0.22761 0.24011 0.24573 0.26221 0.30064 0.30626 0.33283 0.35907 0.36642 0.37338 0.38616 0.38952 0.39505 0.40143 0.41030 0.41632 0.44220 0.44680 0.44861 0.47322 0.47907 0.49716 0.50270 0.51558 0.52415 0.53672 0.56157 0.77816 0.79923 0.80105 0.81113 0.82293 0.83381 0.83793 0.84023 0.84765 0.85594 0.86423 0.87174 0.88221 0.88987 0.89691 0.90863 0.91815 0.92498 0.93026 0.94049 0.94344 0.95046 0.96139 0.96509 0.97851 0.99534 1.00043 1.06378 1.11044 1.11497 1.11918 1.12341 1.12975 1.14571 1.15044 1.16860 1.16973 1.18192 1.19819 1.20576 1.21302 1.22857 1.24049 1.25161 1.25931 1.28612 1.29880 1.33095 1.33612 1.35192 1.36276 1.38817 1.40210 1.42071 1.43807 1.44208 1.45026 1.47431 1.49361 1.50935 1.51797 1.54998 1.55771 1.57497 1.60058 1.62228 1.62791 1.65151 1.67098 1.69395 1.72216 1.76875 1.82733 1.84067 1.85932 1.87755 1.88754 1.89564 1.91719 1.94765 1.98346 1.99756 2.03130 2.05987 2.08656 2.10600 2.11233 2.13258 2.15854 2.19103 2.21689 2.23766 2.26721 2.33042 2.35283 2.35710 2.36453 2.38405 2.42367 2.42571 2.46233 2.46954 2.50023 2.52188 2.54596 2.56917 2.63284 2.65329 2.66197 2.67182 2.69482 2.73827 2.92897 2.93724 2.94612 2.95606 2.97633 2.99573 2.99728 3.00374 3.01710 3.02062 3.02322 3.02963 3.03524 3.06901 3.10053 3.14732 3.14943 3.15587 3.16219 3.17119 3.17405 3.18917 3.19663 3.19872 3.22775 3.23164 3.48163 3.53769 3.54226 3.55158 3.56916 3.57055 3.58446 3.60023 3.64286 3.72026 3.72555 3.74035 3.75092 3.75895 3.79006 3.79566 3.80193 3.81789 3.82509 4.80758 4.83343 4.84039 4.84733 4.86141 4.88909 4.90242 4.91162 4.97995 5.19110 5.21810 5.22165 5.25710 5.27404 5.29896 5.31485 5.36491 5.48004 5.48364 5.49208 5.51225 5.53145 5.55620 5.58694 5.59126 5.67836 5.80843 49.71101 49.74002 49.74889 49.75368 49.76578 49.77445 49.78518 49.81382 49.82459 1-A. -1.3283 -0.8078 -0.6764 1.6954 5.6934 -40.2731 -42.4916 1.5807 -3.4712 -7.1254 31.3838 -14.5827 -16.8011 1.5807 -3.4712 -7.1254 114.0706 1.3110 2.5180 -13.8855 -42.0374 -8.9331 -35.3015 12.3419 -10.8431 14.7590 -248.0061 -464.1067 -434.9620 -170.6746 -3.2258 141.0207 -47.7987 -56.6886 -65.0917 -332.0053 -288.5882 -213.2134 24.3388 -10.5624 -27.5413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; 0.000000 0.977795 0.000000 0.964254 1.564033 0.000000 6.276507 6.065342 7.239523 0.000000 3.793091 4.306120 4.506374 4.510741 0.000000 3.329711 3.698190 3.795000 5.740890 2.483846 0.000000 2.754214 1.893820 3.432072 5.123523 4.996136 4.727947 0.000000 3.537117 2.603273 4.074120 5.662695 5.945383 5.549233 0.964142 0.000000 5.407529 5.158831 6.370934 0.994243 4.125320 5.283714 4.180282 4.745754 0.000000 4.785010 4.483679 5.737038 1.686597 3.762682 4.486217 3.576448 4.175311 1.024027 0.000000 2.863883 2.211157 3.584691 4.943727 4.907158 5.099136 0.975070 1.564023 3.955890 3.566376 0.000000 4.998987 4.902962 5.951786 1.737199 3.582360 5.132252 4.181655 4.867294 1.071973 1.683157 3.770365 0.000000 4.412787 4.915628 5.153607 4.267467 0.974709 3.455282 5.430293 6.374121 3.964464 3.848291 5.186584 3.266917 0.000000 5.019027 5.633130 5.655395 5.068538 1.569370 3.882180 6.311026 7.264725 4.852335 4.780735 6.054300 4.130872 0.961574 0.000000 7.804070 7.626666 8.760444 1.639046 5.556798 6.807410 6.707922 7.205786 2.632276 3.189485 6.572778 3.243264 5.229780 5.866754 0.000000 8.213351 8.129660 9.154798 2.359043 5.562335 6.907436 7.383607 7.948092 3.327834 3.816944 7.253454 3.770515 5.180919 5.688599 0.962989 0.000000 2.778868 3.140326 3.432253 5.036463 1.858475 0.964054 4.048635 4.933232 4.496937 3.755448 4.301030 4.259062 2.797235 3.388868 6.229562 6.398498 0.000000 1.830797 2.311991 2.453905 5.517858 2.389007 1.563431 3.556135 4.442017 4.838653 4.115627 3.790596 4.515514 3.244707 3.829054 6.853566 7.106137 0.979885 0.000000 3.884456 3.500628 4.768467 3.149503 3.588723 3.441954 2.851577 3.486488 2.532701 1.521344 3.215273 2.933741 4.044849 4.962813 4.489455 5.015650 2.841962 3.138274 0.000000 3.390578 2.818182 4.243782 3.756795 4.052541 3.758165 1.909000 2.518274 2.974357 2.078991 2.397107 3.271094 4.530574 5.458713 5.212821 5.820339 3.121766 3.114613 0.973959 0.000000 3.423018 3.249879 4.275944 3.646307 2.825833 2.479890 3.168488 3.935844 3.081332 2.143698 3.525794 3.235593 3.443584 4.303342 4.919295 5.293592 1.890297 2.317528 0.975733 1.554490 0.000000 2.846980 2.852205 3.537794 5.134315 4.234861 5.194971 2.811789 3.518428 4.195603 4.103709 1.982171 3.509679 4.258935 4.973854 6.729153 7.259898 4.288923 3.749339 4.129006 3.651356 4.132805 0.000000 1.992781 2.231055 2.631039 5.596486 3.873834 4.575488 2.835329 3.628281 4.674399 4.411843 2.252629 4.008596 4.062477 4.713634 7.180392 7.644423 3.734418 3.055428 4.144346 3.669917 3.946820 0.974843 0.000000 3.485754 3.538073 4.006230 5.860555 4.999843 6.053759 3.528151 4.093053 4.944149 4.965388 2.639160 4.201435 4.932215 5.554465 7.424317 7.958219 5.164188 4.573543 5.076511 4.569520 5.096956 0.964580 1.557075 0.000000 4.601843 4.730163 5.488265 3.048075 3.175106 5.113573 4.419261 5.207863 2.455112 2.860258 3.825412 1.388470 2.672510 3.424500 4.386340 4.741615 4.186018 4.286177 3.732461 3.924374 3.752524 2.837833 3.298754 3.389848 0.000000 4.427704 4.722024 5.281004 3.395916 2.315294 4.496682 4.755276 5.629981 2.925366 3.132431 4.276560 1.956108 1.705123 2.439373 4.602575 4.789387 3.618925 3.820534 3.781961 4.099389 3.557241 3.211835 3.400467 3.816216 0.986484 0.000000 3.945704 4.054325 4.796566 3.712240 3.401735 5.082550 3.797259 4.581323 2.933182 3.161100 3.094721 1.975429 3.080138 3.835269 5.181838 5.616775 4.122125 3.997454 3.760515 3.712696 3.780906 1.876493 2.419158 2.423707 0.975558 1.572224 0.000000 8.572413 8.327230 9.532940 2.315859 6.499349 7.693101 7.250279 7.653030 3.251722 3.855017 7.109597 3.933351 6.165435 6.805235 0.963403 1.550517 7.113783 7.708224 5.165957 5.822039 5.698959 7.366661 7.889074 8.019449 5.109110 5.432030 5.865609 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1928,.2835,-.2851;-3.0447,-.6323,-.5938;-4.1368,.4635,-.3645;2.9971,-.7329,-.0688;-.1264,2.516,-.2555;-1.3956,2.1662,-2.3618;-1.9099,-2.145,-.4902;-2.1271,-3.0674,-.6681;2.0518,-.9657,.1331;1.4312,-.883,-.6772;-1.734,-2.0639,.4654;1.612,-.3869,.921;.4501,2.64,.5206;.4533,3.5744,.7479;4.5769,-.4399,-.3925;5.017,.4113,-.488;-1.1608,1.6876,-1.5585;-1.9941,1.3437,-1.1745;.2844,-.7569,-1.6689;-.4503,-1.3494,-1.4287;-.1117,.1293,-1.7682;-1.73,-.7341,1.9353;-2.3514,-.1445,1.4699;-2.1066,-.9044,2.8068;.8875,.3584,1.8416;.7412,1.2691,1.4917;.0038,-.02,2.008;5.265,-1.1125,-.3441; 0.9039816 0.4721431 0.4410713 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -5.22583728e-01 -3.17814606e-01 -2.66126515e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.004482212 0.001156701 -0.001912076 -0.001861246 0.003275383 0.001784979 -0.002720602 -0.002149301 -0.000780023 -0.001224978 0.000272291 -0.000435643 -0.001572686 -0.001331417 0.003199235 -0.000138012 -0.002695772 0.002196083 0.002715819 -0.004100819 0.002110498 -0.002292857 0.002370859 0.001236342 0.000751068 0.001128258 0.001279592 0.001384847 0.000746460 -0.000856972 0.001147203 0.001239631 -0.004562735 0.000344061 0.000613184 0.001361110 -0.000339280 0.002169693 -0.001191093 0.002479841 -0.003042691 -0.000943345 -0.002241716 -0.001206728 -0.001064336 0.003405791 0.001246720 -0.002078526 0.002943900 0.002998295 -0.001635338 -0.002381622 -0.000972692 -0.000419255 0.000677410 0.000388314 0.000596035 -0.003610677 0.000751118 -0.000364543 -0.000356574 -0.002689548 0.000098240 0.002669827 0.002221492 0.004422861 -0.002317144 -0.004510769 0.000894967 -0.001288265 0.001226903 -0.003382752 -0.000046015 -0.000298995 -0.001696485 0.000042096 0.000294271 -0.000552618 -0.001783869 0.000352963 -0.001306307 0.001131471 0.000546197 0.004002105 0.004562735 0.002049232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659521859217 -688.659522646019 -0.000000786802 -688.659522648325 -0.000000002306 -688.659522654852 -0.000000006527 -688.659522655132 -0.000000000280 -688.659522655123 0.000000000010 -688.659522655 6 6.864538393764e+02 -2.819206619071e+03 8.425459523852e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23642.700S Tue Aug 1 12:42:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.675713 0.348567 0.334069 0.484706 0.357250 0.321310 -0.660234 0.335041 -0.691660 0.457069 0.333804 0.486275 -0.656291 0.308362 -0.592971 0.305981 -0.697774 0.391386 -0.626036 0.348949 0.353999 -0.637617 0.326950 0.318521 -0.643275 0.414914 0.348567 0.305850 1.00000 -19.28991 -19.28638 -19.28389 -19.28313 -19.27640 -19.27446 -19.25204 -19.25110 -19.24835 -1.19695 -1.18275 -1.16974 -1.16692 -1.16412 -1.16097 -1.14603 -1.13802 -1.13063 -0.71477 -0.71252 -0.69266 -0.69012 -0.68663 -0.68594 -0.68392 -0.67081 -0.66604 -0.66297 -0.57617 -0.57009 -0.56243 -0.55358 -0.54545 -0.53545 -0.52136 -0.51099 -0.50047 -0.48851 -0.47793 -0.47339 -0.46868 -0.46719 -0.45333 -0.44985 -0.44404 -0.13617 -0.10336 -0.09694 -0.08574 -0.08192 -0.05909 -0.04245 -0.02306 -0.01755 -0.01564 -0.01269 -0.00701 -0.00216 0.00895 0.01334 0.01944 0.02531 0.02772 0.03750 0.04217 0.05083 0.05739 0.06514 0.07224 0.07661 0.07946 0.08575 0.09504 0.10026 0.10388 0.10737 0.11293 0.11990 0.12552 0.12826 0.13453 0.13932 0.14264 0.14761 0.15582 0.16173 0.17237 0.17656 0.18267 0.19660 0.20207 0.21144 0.23179 0.24926 0.26690 0.27372 0.29191 0.29787 0.33103 0.35566 0.36808 0.37682 0.38792 0.39601 0.39781 0.40004 0.41216 0.42318 0.43275 0.43508 0.45326 0.47554 0.48660 0.49255 0.51353 0.51560 0.52472 0.53480 0.55247 0.77142 0.78740 0.80995 0.81997 0.82854 0.84151 0.84495 0.84663 0.85269 0.85876 0.87092 0.87346 0.87491 0.89226 0.89449 0.90867 0.91899 0.93116 0.93686 0.94087 0.94507 0.95766 0.96341 0.96695 0.97911 0.98690 1.00581 1.08501 1.09189 1.11255 1.11691 1.11963 1.12676 1.14545 1.15761 1.16195 1.18241 1.18565 1.20171 1.22238 1.22615 1.23679 1.25416 1.27492 1.27874 1.28943 1.30967 1.32805 1.34420 1.35255 1.37245 1.37696 1.40078 1.41978 1.43296 1.44964 1.45637 1.46930 1.49341 1.50072 1.50555 1.54516 1.56931 1.58458 1.59737 1.61964 1.63565 1.65226 1.67608 1.68663 1.73684 1.76255 1.83334 1.84631 1.86848 1.87284 1.88204 1.89271 1.92089 1.94625 1.97779 2.02127 2.04471 2.06778 2.09939 2.11070 2.12506 2.13805 2.17577 2.19849 2.21580 2.24205 2.25449 2.29343 2.34232 2.36220 2.36841 2.38433 2.41760 2.44281 2.46256 2.48818 2.49617 2.52109 2.54434 2.56979 2.62298 2.64907 2.67113 2.67626 2.68115 2.73723 2.93034 2.93322 2.93500 2.94077 2.95314 2.97296 2.99217 2.99586 2.99729 3.01224 3.01701 3.03141 3.03512 3.05949 3.08845 3.12482 3.14169 3.15318 3.15560 3.16197 3.17365 3.18478 3.19463 3.21336 3.22949 3.23623 3.51104 3.53283 3.55162 3.55544 3.56367 3.57447 3.58805 3.61477 3.63904 3.70914 3.72280 3.73580 3.75449 3.75597 3.77991 3.78836 3.79499 3.81386 3.82248 4.79538 4.82861 4.84418 4.85181 4.86771 4.89385 4.90005 4.91724 4.96860 5.19681 5.21109 5.21577 5.26041 5.28777 5.29059 5.30576 5.36557 5.46429 5.48492 5.49184 5.49778 5.51946 5.55500 5.58786 5.58977 5.65407 5.74267 49.71037 49.74091 49.74310 49.75392 49.76348 49.76933 49.78074 49.81549 49.82940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667127 0.343328 0.332851 0.542634 0.368774 0.321403 -0.663204 0.336639 -0.720813 0.467873 0.333523 0.480904 -0.687512 0.330169 -0.629746 0.313648 -0.695851 0.378224 -0.631181 0.355585 0.350974 -0.655797 0.335580 0.320053 -0.636934 0.398084 0.361517 0.316403 1.00000 -8.63019388e-01 1.21061286e-01 -1.70115601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1936 0.3077 -0.4324 2.2569 9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913 33.4272 -8.0858 -25.3414 2.2449 -3.2627 -5.2913 127.0884 16.5640 11.8870 -19.5873 -22.3500 -19.7958 -41.4756 9.3738 -8.4436 10.0644 -140.8129 -397.8891 -496.4110 -105.9349 -80.7163 74.4601 30.7025 -43.5868 -79.6607 -305.4915 -360.5473 -168.2687 -20.5018 31.3050 4.9229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6595227 5.677E-9 8.097E-6 19.9646547,-2.7597012,-17.2049535,7.6402898,10.5824457,2.6554935 C01 [X(H19O9)] -0.7600442 -0.4573198 -0.0398613 0.000005862 -0.000002673 0.000002246 0.000005815 0.000006590 -0.000001425 0.000000963 -0.000002224 -0.000000417 -0.000000959 -0.000002806 -0.000001894 -0.000008552 0.000021317 -0.000004960 0.000005336 -0.000003170 -0.000000565 0.000002993 -0.000010912 0.000003362 -0.000003497 -0.000001283 0.000002288 0.000007611 -0.000000107 -0.000004544 -0.000022553 -0.000002519 0.000014271 0.000000396 0.000011983 -0.000013501 -0.000006271 0.000011194 -0.000001418 0.000005720 -0.000008549 0.000003766 0.000006130 -0.000000913 -0.000005815 0.000006062 0.000011091 -0.000000390 -0.000003321 -0.000001856 0.000000090 0.000005096 -0.000003191 -0.000002916 -0.000020208 0.000003064 0.000011068 0.000018669 -0.000003369 -0.000013802 -0.000001046 0.000004830 -0.000000498 -0.000007935 -0.000004577 0.000006567 0.000000269 -0.000004596 0.000007333 0.000003015 -0.000005188 -0.000004004 0.000000159 -0.000000098 -0.000002658 0.000009282 -0.000019329 -0.000007495 -0.000001472 -0.000013909 -0.000001184 -0.000008800 0.000023234 0.000013887 0.000001237 -0.000002034 0.000002610 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization basicity/ CONF109 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; Optimization basicity/ CONF109 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF109/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 17 17 8 11 20 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 27 26 27 0.9778 0.9643 1.8308 1.8938 0.9942 1.639 0.9747 1.8585 0.9641 0.9641 0.9751 1.909 1.024 1.072 1.5213 1.9822 1.3885 0.9616 1.7051 0.963 0.9634 0.9799 1.8903 0.974 0.9757 0.9748 0.9646 1.8765 0.9865 0.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 13 2 2 2 8 8 11 4 4 10 7 5 5 14 4 4 16 5 5 5 6 6 18 1 10 10 20 7 11 11 11 23 23 24 12 12 26 22 1 1 1 2 5 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 20 22 22 22 22 22 22 25 25 25 27 3 18 18 7 17 8 11 20 11 20 20 10 12 12 22 14 26 26 16 28 28 6 18 21 18 21 21 17 20 21 21 19 23 24 27 24 27 27 26 27 27 25 107.2865 106.8432 119.5269 145.2516 160.7576 128.2517 95.4676 95.6457 107.5143 118.7019 108.0107 113.3621 114.3893 106.8191 141.5288 108.2891 116.8845 130.2432 128.179 123.6198 107.1976 119.8983 110.7981 97.8381 107.0748 116.8691 103.0667 161.8857 110.9403 116.5907 105.7461 162.1017 92.8925 123.4135 106.6146 106.806 112.1733 113.1419 109.7426 112.1808 106.5114 167.9328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 17 13 9 9 9 17 13 4 10 12 21 26 4 10 12 21 26 15 19 25 19 25 15 19 25 19 25 14 5 1 2 1 14 5 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.2118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3063 172.3984 166.3533 172.3213 179.2995 191.1099 180.349 187.9775 167.9644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 18 2 3 1 1 1 10 10 12 12 17 17 13 13 13 2 8 20 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 5 14 14 5 6 21 5 5 6 6 18 18 10 21 11 23 24 12 26 1 1 1 1 2 2 2 9 9 9 9 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 22 22 22 25 25 2 2 18 18 7 7 7 15 15 15 15 13 13 17 17 17 11 11 11 20 20 20 19 19 19 19 25 25 25 25 22 22 22 25 25 25 25 18 18 18 19 19 19 19 19 19 20 20 27 27 27 27 27 7 7 17 17 8 11 20 16 28 16 28 14 26 6 18 21 22 22 22 19 19 19 20 21 20 21 26 27 26 27 23 24 27 12 27 12 27 1 1 1 10 20 10 20 10 20 7 7 25 25 25 22 22 -155.7023 74.9892 -47.9849 -169.8742 156.8321 39.4169 -69.3419 79.2685 -113.7609 -45.1501 121.8205 -166.6312 -8.1314 -163.3559 71.1444 -36.0978 -23.3216 -156.352 74.4392 62.5373 -157.6969 -35.0954 156.829 -85.4168 -76.3974 41.3568 69.2424 -174.5651 -56.0673 60.1252 22.9737 135.3171 -91.1955 65.7933 -51.7592 -139.6954 102.7521 -78.9741 148.6137 24.7893 3.1779 120.6593 134.918 -107.6007 -109.2071 8.2742 65.5684 -61.7216 44.0357 -56.2452 -177.1578 -52.8027 67.2858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00014 0.00017 0.00030 0.00041 0.00048 0.00091 0.00111 0.00130 0.00176 0.00196 0.00266 0.00373 0.00402 0.00492 0.00522 0.00591 0.00674 0.00714 0.00756 0.00784 0.00929 0.00974 0.00985 0.01012 0.01101 0.01127 0.01249 0.01298 0.01347 0.01388 0.01432 0.01528 0.01566 0.01628 0.01690 0.01774 0.01837 0.01924 0.02062 0.02175 0.02276 0.02527 0.02875 0.02936 0.03291 0.03874 0.04139 0.04621 0.04835 0.05225 0.05688 0.06345 0.06597 0.07235 0.07814 0.07978 0.08495 0.10259 0.10325 0.27716 0.33943 0.43391 0.43702 0.43743 0.45268 0.46222 0.47673 0.47884 0.48459 0.48951 0.49320 0.53176 0.53298 0.53329 0.53356 0.53509 0.54008 0.54231 Angle between quadratic step and forces= 77.35 degrees. 1 2 3 0.00088615 0.00000155 0.00000000 0.00000327 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.84777 1.82218 3.45970 3.57880 1.87885 3.09735 1.84193 3.51201 1.82180 1.82196 1.84262 3.60749 1.93513 2.02574 2.87492 3.74576 2.62383 1.81711 3.22221 1.81979 1.82057 1.85171 3.57214 1.84052 1.84387 1.84219 1.82279 3.54606 1.86418 1.84354 1.87250 1.86477 2.08614 2.53512 2.80575 2.23841 1.66622 1.66933 1.87648 2.07174 1.88514 1.97854 1.99647 1.86435 2.47014 1.89000 2.04002 2.27317 2.23715 2.15757 1.87095 2.09262 1.93379 1.70760 1.86881 2.03975 1.79885 2.82544 1.93627 2.03489 1.84562 2.82921 1.62128 2.15397 1.86078 1.86412 1.95779 1.97470 1.91537 1.95792 1.85897 2.93098 3.19765 3.05967 3.00892 2.90341 3.00757 3.12937 3.33550 3.14768 3.28083 2.93153 -2.71752 1.30881 -0.83749 -2.96486 2.73724 0.68795 -1.21024 1.38350 -1.98550 -0.78802 2.12617 -2.90826 -0.14192 -2.85110 1.24170 -0.63003 -0.40704 -2.72886 1.29921 1.09148 -2.75233 -0.61253 2.73718 -1.49080 -1.33339 0.72181 1.20851 -3.04674 -0.97856 1.04938 0.40097 2.36173 -1.59166 1.14831 -0.90337 -2.43814 1.79336 -1.37836 2.59380 0.43265 0.05547 2.10590 2.35476 -1.87799 -1.90602 0.14441 1.14438 -1.07725 0.76857 -0.98166 -3.09199 -0.92158 1.17436 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00083 -0.00108 -0.00003 0.00026 0.00001 -0.00035 -0.00000 0.00001 0.00002 0.00012 0.00010 -0.00002 -0.00044 0.00010 0.00011 0.00001 -0.00039 -0.00000 -0.00001 0.00005 -0.00026 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00001 0.00023 -0.00005 0.00092 0.00128 -0.00027 0.00033 -0.00049 0.00005 0.00006 0.00050 0.00013 0.00010 -0.00005 -0.00077 0.00008 -0.00040 0.00003 -0.00016 0.00051 0.00002 -0.00036 0.00026 -0.00031 0.00015 0.00052 -0.00025 -0.00073 -0.00011 0.00066 0.00010 0.00017 0.00054 0.00032 -0.00048 -0.00002 -0.00002 -0.00019 0.00020 -0.00040 -0.00003 0.00020 -0.00001 -0.00005 -0.00030 0.00002 0.00006 -0.00008 0.00008 -0.00008 0.00029 0.00000 0.00025 0.00016 -0.00427 -0.00444 0.00118 0.00094 0.00045 -0.00120 0.00114 -0.00134 0.00100 -0.00143 -0.00205 0.00253 0.00238 0.00272 -0.00058 -0.00047 -0.00091 -0.00029 -0.00108 -0.00055 -0.00018 0.00027 0.00002 0.00046 0.00061 0.00040 0.00043 0.00022 0.00021 0.00068 0.00014 -0.00007 0.00030 -0.00093 -0.00057 0.00554 0.00570 0.00516 -0.00140 -0.00123 -0.00189 -0.00172 -0.00151 -0.00135 0.00072 -0.00010 0.00792 0.00754 0.00773 -0.00722 -0.00722 0.00003 -0.00000 -0.00083 -0.00108 -0.00003 0.00026 0.00001 -0.00035 -0.00000 0.00001 0.00002 0.00012 0.00010 -0.00002 -0.00044 0.00010 0.00011 0.00001 -0.00039 -0.00000 -0.00001 0.00005 -0.00026 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00001 0.00023 -0.00005 0.00092 0.00128 -0.00027 0.00033 -0.00049 0.00005 0.00006 0.00050 0.00013 0.00010 -0.00005 -0.00077 0.00008 -0.00040 0.00003 -0.00016 0.00051 0.00002 -0.00036 0.00026 -0.00031 0.00015 0.00052 -0.00025 -0.00073 -0.00011 0.00066 0.00010 0.00017 0.00054 0.00032 -0.00048 -0.00002 -0.00002 -0.00019 0.00020 -0.00040 -0.00003 0.00020 -0.00001 -0.00005 -0.00030 0.00002 0.00006 -0.00008 0.00008 -0.00008 0.00029 0.00000 0.00025 0.00016 -0.00427 -0.00444 0.00118 0.00094 0.00046 -0.00120 0.00114 -0.00134 0.00100 -0.00143 -0.00205 0.00253 0.00238 0.00273 -0.00058 -0.00047 -0.00091 -0.00029 -0.00108 -0.00055 -0.00018 0.00027 0.00002 0.00046 0.00061 0.00039 0.00043 0.00022 0.00021 0.00068 0.00014 -0.00007 0.00030 -0.00093 -0.00057 0.00554 0.00570 0.00516 -0.00140 -0.00123 -0.00189 -0.00172 -0.00151 -0.00135 0.00072 -0.00010 0.00792 0.00754 0.00773 -0.00722 -0.00722 1.84780 1.82217 3.45887 3.57772 1.87882 3.09760 1.84195 3.51166 1.82180 1.82197 1.84264 3.60761 1.93523 2.02571 2.87448 3.74586 2.62394 1.81712 3.22182 1.81978 1.82056 1.85176 3.57189 1.84051 1.84388 1.84217 1.82280 3.54604 1.86423 1.84354 1.87252 1.86499 2.08609 2.53604 2.80702 2.23814 1.66656 1.66884 1.87653 2.07180 1.88564 1.97867 1.99657 1.86430 2.46937 1.89008 2.03962 2.27321 2.23698 2.15808 1.87097 2.09226 1.93405 1.70728 1.86896 2.04027 1.79860 2.82471 1.93616 2.03555 1.84572 2.82937 1.62182 2.15429 1.86029 1.86409 1.95777 1.97451 1.91557 1.95753 1.85895 2.93118 3.19764 3.05962 3.00862 2.90344 3.00763 3.12928 3.33557 3.14761 3.28112 2.93153 -2.71727 1.30897 -0.84176 -2.96931 2.73842 0.68890 -1.20979 1.38230 -1.98436 -0.78936 2.12717 -2.90970 -0.14397 -2.84857 1.24408 -0.62730 -0.40762 -2.72933 1.29830 1.09119 -2.75342 -0.61308 2.73700 -1.49054 -1.33337 0.72228 1.20911 -3.04634 -0.97813 1.04960 0.40117 2.36241 -1.59152 1.14824 -0.90307 -2.43907 1.79280 -1.37282 2.59950 0.43781 0.05407 2.10467 2.35288 -1.87971 -1.90754 0.14306 1.14510 -1.07735 0.77649 -0.97412 -3.08426 -0.92880 1.16714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.003702 0.000886 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.102522e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.5714221318 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0241174778 0.000000 0.977795 0.000000 0.964254 1.564033 0.000000 6.276507 6.065342 7.239523 0.000000 3.793091 4.306120 4.506374 4.510741 0.000000 3.329711 3.698190 3.795000 5.740890 2.483846 0.000000 2.754214 1.893820 3.432072 5.123523 4.996136 4.727947 0.000000 3.537117 2.603273 4.074120 5.662695 5.945383 5.549233 0.964142 0.000000 5.407529 5.158831 6.370934 0.994243 4.125320 5.283714 4.180282 4.745754 0.000000 4.785010 4.483679 5.737038 1.686597 3.762682 4.486217 3.576448 4.175311 1.024027 0.000000 2.863883 2.211157 3.584691 4.943727 4.907158 5.099136 0.975070 1.564023 3.955890 3.566376 0.000000 4.998987 4.902962 5.951786 1.737199 3.582360 5.132252 4.181655 4.867294 1.071973 1.683157 3.770365 0.000000 4.412787 4.915628 5.153607 4.267467 0.974709 3.455282 5.430293 6.374121 3.964464 3.848291 5.186584 3.266917 0.000000 5.019027 5.633130 5.655395 5.068538 1.569370 3.882180 6.311026 7.264725 4.852335 4.780735 6.054300 4.130872 0.961574 0.000000 7.804070 7.626666 8.760444 1.639046 5.556798 6.807410 6.707922 7.205786 2.632276 3.189485 6.572778 3.243264 5.229780 5.866754 0.000000 8.213351 8.129660 9.154798 2.359043 5.562335 6.907436 7.383607 7.948092 3.327834 3.816944 7.253454 3.770515 5.180919 5.688599 0.962989 0.000000 2.778868 3.140326 3.432253 5.036463 1.858475 0.964054 4.048635 4.933232 4.496937 3.755448 4.301030 4.259062 2.797235 3.388868 6.229562 6.398498 0.000000 1.830797 2.311991 2.453905 5.517858 2.389007 1.563431 3.556135 4.442017 4.838653 4.115627 3.790596 4.515514 3.244707 3.829054 6.853566 7.106137 0.979885 0.000000 3.884456 3.500628 4.768467 3.149503 3.588723 3.441954 2.851577 3.486488 2.532701 1.521344 3.215273 2.933741 4.044849 4.962813 4.489455 5.015650 2.841962 3.138274 0.000000 3.390578 2.818182 4.243782 3.756795 4.052541 3.758165 1.909000 2.518274 2.974357 2.078991 2.397107 3.271094 4.530574 5.458713 5.212821 5.820339 3.121766 3.114613 0.973959 0.000000 3.423018 3.249879 4.275944 3.646307 2.825833 2.479890 3.168488 3.935844 3.081332 2.143698 3.525794 3.235593 3.443584 4.303342 4.919295 5.293592 1.890297 2.317528 0.975733 1.554490 0.000000 2.846980 2.852205 3.537794 5.134315 4.234861 5.194971 2.811789 3.518428 4.195603 4.103709 1.982171 3.509679 4.258935 4.973854 6.729153 7.259898 4.288923 3.749339 4.129006 3.651356 4.132805 0.000000 1.992781 2.231055 2.631039 5.596486 3.873834 4.575488 2.835329 3.628281 4.674399 4.411843 2.252629 4.008596 4.062477 4.713634 7.180392 7.644423 3.734418 3.055428 4.144346 3.669917 3.946820 0.974843 0.000000 3.485754 3.538073 4.006230 5.860555 4.999843 6.053759 3.528151 4.093053 4.944149 4.965388 2.639160 4.201435 4.932215 5.554465 7.424317 7.958219 5.164188 4.573543 5.076511 4.569520 5.096956 0.964580 1.557075 0.000000 4.601843 4.730163 5.488265 3.048075 3.175106 5.113573 4.419261 5.207863 2.455112 2.860258 3.825412 1.388470 2.672510 3.424500 4.386340 4.741615 4.186018 4.286177 3.732461 3.924374 3.752524 2.837833 3.298754 3.389848 0.000000 4.427704 4.722024 5.281004 3.395916 2.315294 4.496682 4.755276 5.629981 2.925366 3.132431 4.276560 1.956108 1.705123 2.439373 4.602575 4.789387 3.618925 3.820534 3.781961 4.099389 3.557241 3.211835 3.400467 3.816216 0.986484 0.000000 3.945704 4.054325 4.796566 3.712240 3.401735 5.082550 3.797259 4.581323 2.933182 3.161100 3.094721 1.975429 3.080138 3.835269 5.181838 5.616775 4.122125 3.997454 3.760515 3.712696 3.780906 1.876493 2.419158 2.423707 0.975558 1.572224 0.000000 8.572413 8.327230 9.532940 2.315859 6.499349 7.693101 7.250279 7.653030 3.251722 3.855017 7.109597 3.933351 6.165435 6.805235 0.963403 1.550517 7.113783 7.708224 5.165957 5.822039 5.698959 7.366661 7.889074 8.019449 5.109110 5.432030 5.865609 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1928,.2835,-.2851;-3.0447,-.6323,-.5938;-4.1368,.4635,-.3645;2.9971,-.7329,-.0688;-.1264,2.516,-.2555;-1.3956,2.1662,-2.3618;-1.9099,-2.145,-.4902;-2.1271,-3.0674,-.6681;2.0518,-.9657,.1331;1.4312,-.883,-.6772;-1.734,-2.0639,.4654;1.612,-.3869,.921;.4501,2.64,.5206;.4533,3.5744,.7479;4.5769,-.4399,-.3925;5.017,.4113,-.488;-1.1608,1.6876,-1.5585;-1.9941,1.3437,-1.1745;.2844,-.7569,-1.6689;-.4503,-1.3494,-1.4287;-.1117,.1293,-1.7682;-1.73,-.7341,1.9353;-2.3514,-.1445,1.4699;-2.1066,-.9044,2.8068;.8875,.3584,1.8416;.7412,1.2691,1.4917;.0038,-.02,2.008;5.265,-1.1125,-.3441; 0.9039816 0.4721431 0.4410713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659522655142 -688.659522655 1 6.864538368807e+02 -2.819206607856e+03 8.425459436658e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.59D+01 1.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.45D+00 1.63D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.33D-02 1.62D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.40D-05 6.82D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.83D-08 2.94D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.42D-11 6.02D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.83D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.536 0.200 74.435 0.038 -0.291 71.298 90.114 -0.227 88.914 0.303 -0.755 84.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3724.700S Tue Aug 1 12:50:35 2023 -19.28991 -19.28638 -19.28389 -19.28313 -19.27640 -19.27446 -19.25204 -19.25110 -19.24835 -1.19695 -1.18275 -1.16974 -1.16692 -1.16412 -1.16097 -1.14603 -1.13802 -1.13063 -0.71477 -0.71252 -0.69266 -0.69012 -0.68663 -0.68594 -0.68392 -0.67081 -0.66604 -0.66297 -0.57617 -0.57009 -0.56243 -0.55358 -0.54545 -0.53545 -0.52136 -0.51099 -0.50047 -0.48851 -0.47793 -0.47339 -0.46868 -0.46719 -0.45333 -0.44985 -0.44404 -0.13617 -0.10336 -0.09694 -0.08574 -0.08192 -0.05909 -0.04245 -0.02306 -0.01755 -0.01564 -0.01269 -0.00701 -0.00216 0.00895 0.01334 0.01944 0.02531 0.02772 0.03750 0.04217 0.05083 0.05739 0.06514 0.07224 0.07661 0.07946 0.08575 0.09504 0.10026 0.10388 0.10737 0.11293 0.11990 0.12552 0.12826 0.13453 0.13932 0.14264 0.14761 0.15582 0.16173 0.17237 0.17656 0.18267 0.19660 0.20207 0.21144 0.23179 0.24926 0.26690 0.27372 0.29191 0.29787 0.33103 0.35566 0.36808 0.37682 0.38792 0.39601 0.39781 0.40004 0.41216 0.42318 0.43275 0.43508 0.45326 0.47554 0.48660 0.49255 0.51353 0.51560 0.52472 0.53480 0.55247 0.77142 0.78740 0.80995 0.81997 0.82854 0.84151 0.84495 0.84663 0.85269 0.85876 0.87092 0.87346 0.87491 0.89226 0.89449 0.90867 0.91899 0.93116 0.93686 0.94087 0.94507 0.95766 0.96341 0.96695 0.97911 0.98690 1.00581 1.08501 1.09189 1.11255 1.11691 1.11963 1.12676 1.14545 1.15761 1.16195 1.18241 1.18565 1.20171 1.22238 1.22615 1.23679 1.25416 1.27492 1.27874 1.28943 1.30967 1.32805 1.34420 1.35255 1.37245 1.37696 1.40078 1.41978 1.43296 1.44964 1.45637 1.46930 1.49341 1.50072 1.50555 1.54516 1.56931 1.58458 1.59737 1.61964 1.63565 1.65226 1.67608 1.68663 1.73684 1.76255 1.83334 1.84631 1.86848 1.87284 1.88204 1.89271 1.92089 1.94625 1.97779 2.02127 2.04471 2.06778 2.09939 2.11070 2.12506 2.13805 2.17577 2.19849 2.21580 2.24205 2.25449 2.29343 2.34232 2.36220 2.36841 2.38433 2.41760 2.44281 2.46256 2.48818 2.49617 2.52109 2.54434 2.56979 2.62298 2.64907 2.67113 2.67626 2.68115 2.73723 2.93034 2.93322 2.93500 2.94077 2.95314 2.97296 2.99217 2.99586 2.99729 3.01224 3.01701 3.03141 3.03512 3.05949 3.08845 3.12482 3.14169 3.15318 3.15560 3.16197 3.17365 3.18478 3.19463 3.21336 3.22949 3.23623 3.51104 3.53283 3.55162 3.55544 3.56367 3.57447 3.58805 3.61477 3.63904 3.70914 3.72280 3.73580 3.75449 3.75597 3.77991 3.78836 3.79499 3.81386 3.82248 4.79538 4.82861 4.84418 4.85181 4.86771 4.89385 4.90005 4.91724 4.96860 5.19681 5.21109 5.21577 5.26041 5.28777 5.29059 5.30576 5.36557 5.46429 5.48492 5.49184 5.49778 5.51946 5.55500 5.58786 5.58977 5.65407 5.74267 49.71037 49.74091 49.74310 49.75392 49.76348 49.76933 49.78074 49.81549 49.82940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667127 0.343328 0.332851 0.542634 0.368774 0.321403 -0.663204 0.336639 -0.720813 0.467873 0.333523 0.480904 -0.687512 0.330169 -0.629746 0.313648 -0.695851 0.378224 -0.631181 0.355585 0.350974 -0.655797 0.335580 0.320053 -0.636934 0.398084 0.361517 0.316403 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.009052 0.006958 0.770598 0.011431 0.000305 0.003775 0.075378 -0.000163 0.122667 1.00000 -8.63019211e-01 1.21061173e-01 -1.70115829e-01 8.15357129e+01 2.00014096e-01 7.44347283e+01 3.80688984e-02 -2.91377057e-01 7.12975540e+01 -1.7563 -0.0009 -0.0004 -0.0002 2.0328 3.6322 24.4142 40.1318 52.3719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4134 40.1308 52.3719 60.8729 63.7402 68.7904 73.4339 86.4707 96.3527 106.0646 146.1785 164.1389 170.4491 177.1248 194.0740 198.1161 207.9414 210.5579 225.6760 241.1937 260.7070 270.7723 332.6614 337.0991 349.0215 353.2198 356.0184 384.2277 418.1800 437.6886 438.3379 472.0470 495.8649 530.7871 562.9877 565.6232 604.9348 657.0022 690.0030 698.8386 727.5946 774.1434 818.0628 836.0263 902.2567 909.8750 963.0075 1087.1385 1395.2722 1609.3048 1620.4700 1627.0980 1631.8567 1635.5749 1639.4250 1655.9141 1695.4996 1702.3168 1762.7639 2071.0626 2766.8022 3269.7822 3410.2147 3512.2639 3569.0609 3598.2457 3606.3865 3623.5452 3640.1974 3662.8778 3678.4327 3815.6834 3852.1473 3853.9458 3856.8282 3860.7298 3890.2347 3912.3158 4.7893 5.7257 5.5959 3.7201 1.8078 4.4167 2.2605 5.9209 5.4557 5.4620 4.2142 4.4103 1.2340 4.1655 5.4258 5.1517 1.1163 4.8756 5.0564 5.6962 4.7187 5.3535 1.0899 1.1689 1.1341 1.1726 3.5659 1.0937 1.1249 1.1138 4.3451 1.0823 1.0746 1.0974 1.0698 1.0793 1.0478 1.0465 1.0366 1.0666 1.0500 1.0557 1.0739 1.0579 1.0681 1.0619 1.0498 1.0479 1.0632 1.0340 1.0768 1.0727 1.0762 1.0868 1.0722 1.0725 1.0712 1.0753 1.0592 1.1268 1.0763 1.0657 1.0653 1.0613 1.0591 1.0555 1.0606 1.0603 1.0575 1.0618 1.0734 1.0442 1.0714 1.0695 1.0700 1.0719 1.0713 1.0842 0.0017 0.0054 0.0090 0.0081 0.0043 0.0123 0.0072 0.0261 0.0298 0.0362 0.0531 0.0700 0.0211 0.0770 0.1204 0.1191 0.0284 0.1274 0.1517 0.1952 0.1890 0.2313 0.0711 0.0783 0.0814 0.0862 0.2663 0.0951 0.1159 0.1257 0.4919 0.1421 0.1557 0.1822 0.1998 0.2035 0.2259 0.2662 0.2908 0.3069 0.3275 0.3728 0.4234 0.4356 0.5123 0.5179 0.5736 0.7297 1.2196 1.5778 1.6660 1.6733 1.6886 1.7129 1.6980 1.7326 1.8144 1.8360 1.9392 2.8477 4.8545 6.7131 7.2991 7.7138 7.9487 8.0518 8.1274 8.2026 8.2566 8.3937 8.5570 8.9576 9.3668 9.3594 9.3781 9.4135 9.5527 9.7772 5.2482 1.5698 2.3604 5.0211 6.4901 1.8897 9.9255 0.8102 1.5466 0.2350 7.6839 7.7408 197.8126 54.2111 7.8960 29.6733 112.4159 10.1866 9.8703 21.1047 59.9345 30.0898 41.3767 21.5699 17.9781 9.1768 68.5907 17.0146 57.5159 96.4593 151.0633 122.7331 106.7945 144.5812 98.1435 121.4326 82.7901 26.3609 52.2083 205.6840 294.7913 152.7957 48.9959 177.6745 143.8314 76.5497 132.9261 42.2743 235.0405 209.3453 87.0245 96.1883 43.5727 155.4767 124.2999 13.4810 156.1374 50.2832 134.6582 2386.8285 2106.0986 1395.2827 703.0447 478.3254 99.0914 399.1138 276.7129 757.0092 371.4478 653.3236 457.6563 39.6752 174.3992 150.5330 99.6816 95.8332 130.7230 144.5959 0.02 0.08 -0.04 -0.02 0.07 -0.02 0.03 0.13 -0.06 -0.02 0.05 -0.00 0.16 -0.09 -0.01 0.16 -0.04 -0.02 -0.11 0.01 0.02 -0.15 0.02 0.02 0.02 -0.07 0.03 -0.01 -0.10 0.04 -0.13 0.00 0.03 -0.01 -0.11 0.03 0.18 -0.10 -0.02 0.17 -0.11 -0.00 -0.09 0.33 -0.09 -0.21 0.42 0.12 0.12 -0.04 -0.01 0.09 0.01 -0.02 -0.01 -0.12 0.05 -0.04 -0.09 0.06 0.02 -0.11 0.03 -0.09 0.02 0.01 -0.05 0.04 -0.01 -0.11 0.05 0.01 -0.03 -0.11 0.04 0.02 -0.11 0.04 -0.05 -0.08 0.02 0.01 0.42 -0.24 -0.07 -0.05 0.14 -0.05 -0.02 0.08 -0.08 -0.06 0.17 -0.03 -0.00 -0.01 0.11 -0.03 -0.12 -0.23 0.05 0.09 0.00 0.01 -0.05 0.02 0.01 -0.08 -0.04 -0.01 -0.06 -0.01 0.04 -0.07 0.05 -0.03 -0.06 -0.05 -0.02 -0.05 0.29 -0.05 -0.25 0.33 -0.06 -0.22 0.01 0.06 0.27 -0.06 0.06 0.03 -0.15 0.04 0.06 -0.11 0.01 0.13 -0.04 0.09 -0.07 -0.03 0.07 -0.08 -0.07 0.08 -0.04 0.03 -0.08 0.01 -0.03 -0.11 0.06 0.09 -0.14 0.03 -0.02 -0.01 -0.06 0.02 -0.01 -0.11 -0.03 0.02 -0.06 0.06 0.12 0.47 -0.06 -0.17 -0.13 0.01 -0.15 -0.13 -0.07 -0.22 -0.19 -0.06 0.01 0.11 0.11 0.06 0.05 -0.00 0.06 0.15 0.10 -0.09 -0.04 0.18 -0.11 -0.03 -0.06 0.04 0.15 -0.06 0.06 0.15 0.07 -0.06 -0.04 -0.03 0.07 0.14 0.25 0.08 -0.05 0.22 0.07 -0.03 -0.11 -0.09 -0.21 -0.05 -0.10 -0.03 -0.02 0.05 0.15 -0.03 -0.01 0.08 0.02 0.08 0.10 0.03 0.04 0.03 0.00 0.07 0.12 -0.05 0.00 -0.08 -0.10 -0.07 -0.11 -0.07 -0.02 -0.09 -0.06 0.11 0.11 0.01 0.11 0.08 -0.09 0.13 0.04 -0.16 -0.15 -0.41 0.00 -0.06 -0.08 0.09 -0.07 -0.01 -0.01 -0.14 -0.16 -0.01 -0.03 -0.05 -0.01 -0.04 0.03 -0.04 0.11 0.02 0.20 0.02 0.16 0.27 -0.01 0.22 -0.03 -0.04 -0.11 -0.00 0.05 -0.12 0.12 0.10 0.17 -0.04 -0.10 -0.07 0.01 -0.09 0.02 0.04 -0.09 0.05 -0.01 0.00 0.02 0.05 0.03 0.53 -0.03 0.06 -0.01 -0.03 0.02 -0.04 0.00 0.09 -0.10 0.03 0.10 -0.01 0.00 0.09 -0.08 -0.12 0.13 0.11 -0.10 0.10 0.04 -0.16 0.19 0.10 -0.03 -0.12 -0.03 -0.01 -0.11 -0.01 -0.04 -0.08 0.02 -0.06 -0.07 -0.28 0.07 0.04 0.08 0.05 0.05 0.05 0.07 0.06 0.11 -0.04 -0.01 0.07 0.01 -0.02 -0.09 -0.03 -0.01 -0.08 0.02 0.03 -0.04 -0.00 0.04 -0.08 -0.04 0.01 0.05 -0.02 0.03 0.03 0.03 -0.02 -0.04 -0.04 0.02 0.04 -0.03 -0.02 -0.06 0.00 -0.01 -0.09 -0.06 -0.01 -0.02 0.06 0.02 0.74 0.01 0.00 -0.08 0.03 0.02 -0.03 0.03 0.02 -0.01 0.02 0.03 -0.03 0.03 0.02 -0.05 0.03 -0.10 0.04 0.04 -0.07 0.07 0.03 -0.15 0.03 -0.03 0.03 0.04 -0.06 0.02 -0.00 -0.02 0.01 0.06 -0.14 -0.13 -0.48 0.18 -0.02 0.02 0.17 -0.03 0.03 0.18 -0.01 -0.01 -0.16 -0.02 -0.04 0.10 0.14 0.03 0.13 0.03 0.02 0.07 -0.08 0.05 0.05 -0.08 0.06 -0.17 -0.01 -0.05 -0.15 -0.04 -0.08 0.09 -0.08 0.05 -0.15 0.03 -0.07 0.04 0.15 0.07 0.00 0.15 0.09 -0.17 0.01 0.04 -0.27 0.01 -0.41 0.16 0.03 0.01 0.17 0.02 0.03 -0.05 -0.08 -0.17 -0.05 -0.06 -0.12 -0.03 -0.06 -0.13 0.02 -0.07 0.07 0.01 -0.09 0.07 0.03 -0.09 0.07 -0.08 0.06 -0.04 -0.05 0.09 0.01 -0.07 0.08 0.01 -0.10 0.11 0.36 -0.05 -0.04 -0.01 -0.06 -0.04 -0.01 -0.05 -0.03 -0.01 0.01 -0.04 -0.04 0.01 0.08 0.08 0.04 -0.04 0.10 -0.07 -0.05 -0.01 -0.08 -0.05 0.02 0.00 -0.04 -0.05 0.00 -0.06 -0.05 -0.03 -0.03 -0.02 0.01 0.00 -0.08 0.02 0.12 0.06 -0.06 0.11 0.09 0.02 0.02 0.06 0.10 0.06 0.80 0.02 -0.03 0.11 0.01 -0.03 0.08 -0.04 -0.07 -0.02 -0.04 -0.07 -0.02 -0.03 -0.06 0.03 0.05 0.06 -0.06 0.02 0.02 -0.07 0.08 0.09 -0.05 0.04 0.04 -0.10 0.07 0.06 -0.05 0.03 0.06 -0.10 -0.03 -0.06 -0.32 0.08 -0.05 -0.12 0.06 -0.07 -0.07 0.07 -0.07 -0.01 -0.12 -0.10 -0.03 -0.03 -0.10 -0.01 -0.04 0.18 -0.08 -0.04 -0.11 0.01 -0.00 -0.13 0.03 -0.11 -0.08 0.01 -0.14 -0.00 0.05 0.04 -0.09 -0.01 0.01 -0.05 0.08 -0.05 -0.13 0.01 0.07 -0.11 -0.06 -0.14 0.05 0.09 -0.22 0.09 0.08 -0.06 0.13 -0.11 -0.07 0.09 -0.16 -0.16 0.09 0.05 -0.16 0.07 -0.00 -0.14 0.09 -0.01 0.23 0.10 -0.10 0.29 0.09 -0.18 0.13 0.14 -0.13 0.23 0.01 0.16 0.20 -0.03 0.09 0.22 0.02 0.16 -0.07 0.12 0.09 0.14 -0.01 -0.09 0.12 -0.03 -0.04 0.14 -0.02 -0.08 0.07 0.18 -0.09 0.07 0.07 -0.04 0.05 0.15 -0.08 -0.14 -0.17 0.11 -0.15 -0.15 0.04 0.08 0.19 -0.09 0.02 0.13 -0.05 -0.18 -0.22 0.12 0.03 0.10 -0.05 0.06 0.01 -0.02 0.10 -0.00 0.02 0.16 -0.03 0.01 0.34 -0.10 0.19 0.03 0.16 -0.07 0.04 0.13 -0.09 -0.19 0.03 0.15 -0.16 0.02 0.21 -0.18 0.03 0.07 -0.07 -0.14 0.05 -0.02 -0.11 0.02 -0.07 -0.04 0.07 -0.08 -0.03 -0.05 -0.12 -0.02 -0.02 -0.05 -0.10 -0.06 0.03 -0.17 -0.04 -0.06 -0.00 -0.01 -0.08 -0.01 0.00 -0.06 0.02 -0.02 -0.05 0.27 -0.09 0.09 -0.19 0.05 0.05 -0.07 0.07 -0.05 0.01 -0.02 -0.10 0.01 0.04 -0.07 0.33 -0.11 -0.09 0.22 -0.11 -0.02 0.05 -0.03 -0.04 0.19 0.01 0.07 -0.12 0.05 0.13 -0.08 -0.10 0.03 -0.03 0.02 0.24 -0.13 0.14 0.04 -0.16 0.02 0.02 -0.11 0.02 -0.02 -0.09 -0.20 0.03 -0.13 -0.14 -0.09 -0.12 -0.19 0.00 0.06 -0.01 0.02 0.06 -0.02 -0.06 0.02 -0.04 0.06 0.01 0.24 0.03 0.02 0.27 0.06 -0.01 0.20 -0.14 -0.20 0.01 0.14 -0.08 0.18 0.09 -0.06 0.10 0.13 -0.06 0.29 0.01 0.05 0.13 0.01 -0.02 -0.00 -0.09 0.08 0.03 -0.08 -0.14 -0.08 -0.15 -0.11 -0.15 0.02 0.04 0.10 0.11 0.01 0.07 -0.01 -0.25 -0.09 -0.12 0.05 0.10 -0.01 -0.07 0.02 0.06 -0.07 0.03 0.03 0.00 -0.02 0.07 -0.03 -0.13 -0.03 0.06 -0.00 0.02 0.02 0.04 0.06 0.02 -0.08 0.07 -0.02 -0.17 0.04 0.00 -0.08 0.03 0.24 -0.04 0.06 0.12 -0.24 -0.03 0.45 -0.03 -0.16 -0.08 -0.04 -0.10 -0.06 -0.03 -0.20 -0.06 -0.15 0.00 -0.03 -0.12 0.08 -0.07 -0.18 0.17 -0.11 -0.03 0.08 -0.13 -0.31 0.02 -0.05 0.06 -0.11 -0.07 0.00 -0.04 0.01 0.14 -0.22 0.02 -0.03 -0.37 0.07 -0.11 0.02 -0.03 0.05 0.08 0.00 0.02 -0.12 -0.12 -0.05 -0.00 0.02 0.03 -0.02 -0.03 -0.06 -0.19 -0.06 0.04 -0.00 0.00 0.01 -0.06 0.02 -0.10 -0.02 -0.03 0.11 -0.00 -0.14 0.07 0.11 0.11 -0.11 0.12 0.06 -0.24 0.07 0.11 -0.01 0.02 -0.01 0.26 0.01 -0.02 0.27 0.03 -0.00 0.27 0.06 0.06 -0.03 0.00 0.03 -0.09 0.09 0.04 0.10 0.03 0.03 -0.15 0.02 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.04 -0.02 -0.01 -0.01 -0.03 -0.01 -0.00 -0.05 0.01 -0.00 -0.02 -0.00 0.01 -0.02 -0.01 -0.04 -0.02 0.02 -0.02 -0.02 0.00 0.01 -0.00 -0.04 0.01 0.01 -0.02 -0.02 -0.09 -0.03 0.05 0.50 0.01 -0.03 -0.00 0.01 -0.02 -0.00 0.01 0.03 0.02 0.01 0.02 -0.00 0.00 0.03 0.03 -0.01 0.02 0.02 -0.00 0.01 -0.01 -0.03 0.04 0.02 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.03 0.10 0.84 -0.01 0.06 -0.06 0.03 0.07 -0.05 -0.01 0.03 -0.08 0.02 0.03 0.09 -0.12 -0.15 -0.02 -0.06 0.38 0.23 0.03 0.03 0.07 0.01 0.02 0.14 0.02 0.04 0.10 0.09 -0.10 0.07 0.03 0.10 0.07 -0.06 0.11 0.07 -0.05 -0.14 -0.06 -0.19 -0.17 0.07 0.01 -0.01 -0.06 0.02 0.02 0.23 -0.06 0.23 0.14 -0.05 0.15 0.07 0.03 -0.23 -0.10 -0.01 -0.14 0.00 0.10 -0.22 -0.17 0.05 -0.05 -0.05 0.04 -0.03 0.00 0.07 -0.12 -0.06 -0.03 0.06 -0.04 -0.08 0.04 -0.13 -0.00 0.01 -0.03 0.03 0.04 0.37 0.20 0.06 -0.04 0.17 0.03 0.01 0.21 0.11 -0.09 -0.04 0.04 -0.03 -0.13 -0.19 -0.07 0.10 -0.25 0.21 0.03 0.09 0.09 0.02 0.09 0.12 -0.04 0.04 -0.04 -0.06 0.08 -0.03 0.05 0.14 0.09 -0.05 0.03 -0.03 -0.09 -0.13 -0.11 -0.03 -0.11 -0.19 -0.05 -0.01 0.02 -0.00 -0.03 -0.02 0.06 -0.19 0.25 0.04 -0.20 0.23 -0.06 0.14 0.09 -0.01 0.07 0.07 -0.12 0.14 0.23 0.06 -0.00 -0.18 0.07 0.05 -0.13 0.12 0.00 -0.16 -0.10 -0.01 -0.07 -0.09 -0.01 -0.09 -0.11 -0.03 -0.14 -0.08 -0.05 -0.02 -0.13 -0.04 -0.05 -0.12 -0.07 0.05 -0.13 -0.06 -0.03 0.02 0.02 0.11 0.10 0.08 0.07 0.03 -0.04 -0.15 -0.14 0.06 0.25 -0.11 0.04 0.35 0.01 0.01 0.07 0.09 0.05 0.03 -0.00 0.15 0.21 -0.08 0.01 0.06 0.08 0.04 0.09 0.00 0.01 0.19 -0.02 -0.01 -0.03 -0.02 0.00 0.07 0.01 -0.03 -0.13 -0.00 -0.02 -0.16 0.11 0.12 -0.09 0.11 0.11 -0.13 0.08 0.11 -0.08 0.22 -0.08 -0.11 0.14 -0.09 -0.03 0.31 -0.13 -0.07 -0.15 -0.08 -0.02 -0.08 -0.05 0.03 -0.17 -0.10 -0.17 -0.01 0.02 0.16 -0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.09 -0.03 -0.05 -0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.06 0.00 0.03 0.82 0.13 -0.52 0.02 0.01 -0.01 0.03 0.01 0.03 -0.00 0.02 0.02 0.02 0.01 0.06 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.03 0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.02 0.01 0.03 -0.02 0.02 -0.00 0.01 0.01 0.05 -0.12 0.03 -0.10 -0.10 0.04 -0.08 -0.13 0.01 -0.12 -0.05 0.08 0.01 0.04 -0.04 0.01 0.16 -0.04 -0.04 0.11 0.04 -0.15 0.17 0.04 -0.28 -0.04 0.06 0.01 -0.05 -0.00 0.02 0.15 -0.11 -0.16 -0.12 0.06 0.02 0.02 -0.06 0.03 -0.02 -0.08 0.08 0.01 0.00 -0.00 0.09 -0.04 -0.01 0.06 -0.03 -0.00 0.01 0.04 -0.07 -0.12 -0.05 0.11 -0.14 -0.02 0.14 -0.09 -0.05 0.07 0.25 0.08 0.20 0.14 0.01 0.27 0.37 0.06 0.25 -0.17 -0.06 -0.09 -0.13 -0.04 -0.06 -0.17 -0.07 -0.12 -0.06 -0.06 0.02 0.18 -0.24 -0.01 0.32 -0.22 -0.01 0.16 -0.35 -0.07 -0.01 0.02 -0.02 0.04 0.08 0.07 -0.24 0.05 -0.01 -0.04 0.34 -0.04 -0.10 0.36 -0.10 0.00 0.01 -0.01 -0.03 -0.05 0.01 -0.03 0.27 -0.02 -0.00 -0.01 -0.01 0.05 0.06 0.06 0.09 0.07 0.04 0.02 0.00 -0.00 0.04 -0.01 0.01 -0.12 0.01 -0.07 -0.05 -0.10 -0.01 -0.07 -0.15 0.06 -0.14 -0.03 0.17 0.01 -0.13 -0.09 0.01 0.02 -0.02 0.01 -0.00 -0.05 -0.00 0.01 -0.03 -0.03 -0.04 0.02 0.01 -0.02 0.07 -0.04 -0.02 -0.01 -0.00 -0.02 0.00 -0.14 -0.25 0.14 -0.14 -0.23 0.07 -0.13 -0.23 0.11 -0.03 -0.01 -0.01 0.02 -0.12 -0.13 0.38 0.14 -0.00 -0.06 0.10 -0.00 0.11 0.06 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.03 0.13 -0.00 -0.03 0.08 0.00 -0.08 -0.16 -0.04 0.03 -0.16 -0.05 0.00 0.01 0.00 0.01 -0.00 -0.04 0.34 0.10 -0.01 0.31 0.11 -0.07 -0.05 0.07 0.02 -0.11 0.16 0.05 0.07 0.11 -0.02 -0.06 -0.00 -0.01 -0.13 -0.09 -0.03 -0.06 -0.06 -0.02 0.06 0.11 -0.08 -0.00 0.08 -0.18 0.09 0.10 0.01 -0.00 0.00 -0.02 0.02 0.03 -0.01 0.00 0.02 0.00 0.03 0.05 -0.02 -0.21 -0.23 0.11 0.04 -0.04 0.06 -0.02 -0.05 -0.01 0.03 0.00 0.00 0.05 -0.02 0.07 -0.21 -0.12 0.11 -0.15 -0.06 0.06 0.08 0.06 -0.01 -0.18 0.04 0.10 0.04 -0.04 0.06 -0.04 -0.06 0.13 0.33 0.04 -0.08 0.14 0.16 0.05 -0.02 -0.07 -0.02 -0.02 -0.06 -0.01 -0.13 0.05 -0.09 -0.14 0.04 -0.14 -0.13 0.06 -0.07 -0.02 -0.01 -0.01 -0.04 -0.02 0.00 -0.07 -0.14 -0.06 -0.03 0.11 0.02 -0.01 0.10 -0.04 -0.03 0.13 0.08 0.53 0.25 0.01 0.04 0.05 0.00 0.08 0.05 0.02 0.03 0.01 -0.04 0.04 0.06 0.04 0.12 -0.05 0.21 -0.14 -0.10 -0.10 0.02 -0.02 -0.01 -0.03 -0.01 -0.01 0.05 0.07 0.06 0.09 0.01 0.05 0.01 -0.02 -0.01 -0.02 0.20 0.00 0.11 -0.21 0.25 0.38 -0.21 0.27 -0.12 -0.01 0.02 -0.04 -0.05 0.02 -0.11 -0.09 -0.10 -0.10 -0.08 -0.06 0.00 0.02 0.03 0.03 -0.02 0.01 -0.05 -0.01 -0.01 -0.07 -0.02 -0.01 -0.10 -0.01 0.05 -0.00 -0.03 0.02 0.07 0.20 -0.25 0.02 0.19 -0.30 0.11 0.16 -0.14 -0.19 -0.08 0.04 0.01 -0.00 -0.03 -0.25 -0.03 -0.07 0.03 0.21 0.23 0.03 -0.07 0.03 -0.00 -0.03 0.02 -0.11 0.12 0.12 -0.03 0.02 0.03 0.49 -0.04 -0.30 0.00 0.02 0.00 0.03 0.02 -0.01 -0.11 -0.19 0.06 0.00 0.03 -0.00 0.01 0.00 0.01 0.01 0.01 -0.04 -0.00 -0.02 0.00 -0.18 0.07 0.02 -0.00 -0.02 0.00 0.04 -0.12 0.01 0.00 -0.01 -0.02 -0.09 0.19 0.23 0.14 0.04 -0.16 0.00 -0.03 0.02 0.15 -0.05 -0.21 -0.14 0.27 0.01 0.00 0.01 -0.01 -0.03 0.01 0.01 0.02 -0.03 0.02 0.13 0.11 -0.05 0.01 -0.01 -0.01 -0.15 -0.02 -0.05 0.03 0.15 0.09 -0.07 0.22 -0.01 -0.00 0.04 -0.01 -0.06 -0.02 0.01 -0.01 0.00 -0.00 0.23 -0.06 0.03 0.00 -0.05 0.04 -0.01 -0.06 0.05 0.01 0.07 -0.01 -0.05 -0.05 0.03 0.00 0.01 -0.01 -0.03 -0.00 0.05 -0.00 0.07 -0.01 0.56 -0.23 -0.08 -0.00 -0.01 0.00 0.03 -0.07 0.02 -0.02 0.01 -0.02 -0.07 0.07 -0.02 0.05 0.03 -0.04 0.00 -0.00 0.01 0.05 -0.01 -0.07 -0.15 -0.06 -0.06 0.02 -0.01 -0.01 0.01 -0.02 -0.04 0.03 0.01 0.08 -0.44 -0.37 0.16 -0.02 0.02 -0.01 0.20 0.03 0.06 -0.10 -0.31 0.21 -0.05 0.04 -0.00 -0.06 0.02 0.04 0.26 -0.10 -0.12 0.03 0.02 0.03 -0.26 0.16 -0.31 -0.03 -0.02 0.00 -0.02 -0.00 -0.00 -0.06 -0.34 0.08 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.02 0.01 0.02 -0.00 0.15 -0.05 -0.03 -0.00 -0.00 0.02 -0.13 0.15 -0.13 0.01 -0.00 -0.02 0.06 -0.03 0.06 -0.04 -0.01 0.13 -0.01 -0.05 -0.01 0.14 -0.04 -0.20 -0.02 0.42 0.08 0.01 0.01 0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.02 -0.10 -0.09 0.03 -0.01 0.01 0.02 0.14 0.02 0.08 0.00 -0.05 -0.34 0.01 0.03 0.02 0.06 -0.19 -0.01 -0.16 0.35 0.25 0.02 -0.00 0.01 -0.06 0.05 -0.19 0.02 -0.01 0.04 0.04 0.00 0.04 -0.05 -0.19 0.04 0.01 0.01 0.04 -0.00 0.02 0.01 -0.11 0.07 -0.20 -0.01 0.01 -0.00 0.09 -0.04 -0.01 0.02 -0.03 -0.03 0.08 -0.06 0.09 -0.04 0.02 -0.02 -0.08 0.11 0.07 0.02 0.02 -0.23 -0.02 -0.01 -0.03 -0.19 -0.04 0.16 0.37 0.14 0.17 0.02 -0.01 0.01 0.15 0.03 0.08 -0.06 0.05 -0.23 -0.08 -0.06 0.04 0.00 -0.01 0.01 -0.04 -0.02 0.02 0.03 0.07 -0.09 -0.20 0.00 -0.16 -0.03 -0.10 0.06 -0.15 0.34 0.20 -0.04 -0.03 0.01 0.01 -0.03 -0.06 -0.18 -0.05 -0.19 -0.28 0.06 -0.19 -0.13 -0.06 0.03 -0.04 -0.09 -0.18 0.01 -0.05 0.03 -0.04 -0.05 0.02 0.05 0.03 -0.00 0.24 -0.07 -0.07 -0.02 0.03 -0.02 0.03 -0.06 0.01 0.23 -0.04 0.16 0.17 0.04 0.20 0.29 -0.03 -0.05 0.02 0.01 -0.02 -0.06 0.02 0.11 0.22 0.05 0.08 -0.06 0.08 0.02 0.01 0.09 0.04 -0.08 0.15 -0.01 -0.09 -0.11 0.02 0.00 0.01 -0.01 0.02 0.01 -0.03 -0.05 -0.13 0.31 0.02 0.00 0.00 -0.05 -0.29 0.11 0.21 0.53 0.27 0.00 -0.00 -0.01 -0.13 -0.00 0.16 0.02 -0.01 -0.00 0.02 0.00 0.00 0.09 0.12 -0.04 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.08 0.09 -0.29 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.04 -0.01 -0.13 0.07 -0.19 -0.01 0.01 0.02 0.02 -0.06 -0.10 -0.06 -0.03 -0.08 0.01 -0.00 0.02 0.11 0.01 -0.10 -0.25 -0.12 -0.11 -0.02 0.00 -0.03 0.01 0.05 0.09 -0.01 0.03 0.08 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.11 -0.01 -0.08 0.02 0.03 0.28 0.02 -0.00 -0.02 -0.07 -0.16 0.09 0.30 -0.11 -0.16 -0.03 0.00 -0.02 0.33 -0.11 0.14 0.02 -0.02 -0.01 0.01 -0.03 -0.00 -0.06 0.20 -0.03 0.04 -0.01 -0.02 0.01 -0.01 0.01 -0.07 0.03 -0.13 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.02 0.01 -0.15 0.07 -0.22 -0.01 -0.00 -0.03 0.02 -0.03 -0.03 -0.04 0.01 0.15 -0.03 -0.01 -0.01 -0.18 -0.04 0.17 0.41 0.17 0.22 -0.01 0.02 0.03 0.13 0.07 0.09 -0.10 0.09 -0.24 -0.01 -0.01 0.00 -0.00 -0.02 -0.02 -0.27 -0.03 -0.11 0.03 0.27 0.18 0.01 -0.01 -0.03 0.14 0.01 -0.10 -0.26 0.01 0.07 0.04 0.01 -0.02 -0.41 0.06 0.27 0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.06 0.16 -0.03 0.04 -0.01 -0.01 -0.00 -0.01 0.01 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.14 -0.09 0.17 -0.01 0.01 0.01 0.02 -0.11 -0.18 -0.08 -0.03 -0.05 -0.01 -0.04 0.01 0.08 -0.08 -0.16 0.08 0.48 0.15 -0.01 0.02 0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.07 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.11 -0.00 0.10 -0.02 -0.08 -0.15 0.21 0.03 -0.13 0.02 0.01 0.01 -0.09 -0.07 -0.02 0.00 -0.01 0.01 -0.04 0.04 -0.19 0.22 -0.16 -0.12 0.13 -0.13 -0.08 0.01 -0.18 0.02 0.26 -0.24 -0.23 0.01 -0.06 0.03 0.07 -0.08 0.08 -0.01 -0.00 0.01 0.01 -0.02 -0.03 0.01 0.00 -0.00 0.05 -0.01 0.08 -0.08 0.01 -0.08 -0.13 0.12 0.07 0.02 0.07 -0.00 0.05 0.02 -0.00 0.10 0.05 -0.04 -0.13 -0.10 -0.11 -0.19 0.21 0.17 -0.25 0.15 0.08 -0.15 0.20 0.27 -0.05 -0.04 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.06 0.00 0.00 0.01 0.00 0.00 -0.03 -0.40 0.41 0.19 0.12 0.33 0.18 0.00 -0.00 -0.01 -0.01 -0.02 0.08 0.01 0.00 0.00 -0.02 -0.01 0.02 0.02 0.07 -0.02 0.04 -0.01 0.02 -0.01 0.01 -0.04 0.32 -0.10 0.40 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 -0.01 -0.05 -0.09 -0.19 -0.01 -0.00 -0.00 -0.06 0.04 -0.05 0.06 0.02 -0.07 -0.01 -0.01 -0.01 -0.02 0.05 0.08 0.15 0.10 0.08 0.00 0.00 0.03 -0.11 -0.08 -0.17 0.04 -0.09 -0.01 0.01 0.01 0.00 -0.00 0.03 -0.04 0.25 0.09 -0.11 -0.14 -0.46 0.49 0.00 -0.00 -0.00 0.20 0.14 -0.18 -0.27 0.01 0.10 -0.02 -0.01 -0.01 0.18 -0.07 0.06 -0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.07 0.11 -0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.03 -0.03 0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 0.09 0.15 0.31 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.01 0.01 -0.00 -0.05 0.04 0.10 0.11 -0.06 0.03 0.00 0.00 0.01 -0.03 -0.03 -0.07 0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.22 -0.11 0.15 -0.01 0.10 0.47 0.00 0.01 -0.00 -0.11 -0.00 0.08 -0.06 -0.11 -0.05 0.03 -0.00 0.02 -0.37 0.13 -0.15 0.00 0.01 -0.00 -0.00 -0.04 -0.00 0.13 -0.22 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 0.06 -0.20 -0.06 -0.00 -0.01 -0.00 -0.12 0.16 0.07 0.18 0.07 -0.07 -0.01 0.04 -0.01 -0.21 -0.07 0.13 0.08 -0.37 -0.05 0.00 -0.01 0.00 0.13 0.02 0.02 -0.07 0.10 -0.10 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.05 0.12 -0.01 -0.03 0.05 -0.01 -0.02 -0.00 0.05 -0.10 -0.00 0.04 -0.10 -0.06 0.03 -0.02 -0.02 -0.17 0.00 0.10 -0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.44 0.17 0.05 0.02 0.05 -0.02 0.01 0.01 0.01 -0.06 0.04 -0.10 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.12 -0.10 -0.00 0.00 -0.01 -0.09 0.19 0.22 0.16 0.06 -0.13 -0.01 -0.02 -0.02 0.28 0.50 0.26 0.06 0.03 0.03 -0.00 0.00 -0.01 -0.20 -0.01 0.03 0.11 -0.20 0.11 -0.01 -0.01 0.01 -0.01 0.03 -0.01 0.11 -0.10 0.42 -0.05 -0.19 -0.04 -0.02 0.01 -0.09 -0.01 -0.08 0.03 -0.07 -0.12 -0.06 -0.03 0.00 -0.01 0.17 -0.06 0.09 -0.00 0.01 -0.01 -0.08 -0.15 0.04 0.52 -0.01 -0.11 0.02 0.05 -0.03 0.01 0.00 0.01 -0.04 0.02 -0.09 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 0.05 -0.15 -0.03 0.00 -0.02 0.03 -0.22 0.12 -0.34 0.25 0.09 -0.04 -0.02 -0.02 -0.01 0.12 0.11 -0.01 -0.01 0.19 0.04 -0.00 -0.00 -0.01 -0.05 0.02 0.06 0.03 -0.06 0.02 0.01 0.01 -0.01 -0.00 0.01 0.02 0.17 0.17 -0.38 -0.02 -0.10 -0.10 -0.01 0.01 -0.02 -0.13 -0.02 0.10 0.05 -0.13 -0.08 0.01 -0.02 -0.01 -0.16 -0.02 0.21 -0.00 0.01 -0.00 -0.01 -0.11 -0.00 -0.05 0.17 -0.01 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.04 0.09 0.03 -0.00 -0.01 0.00 -0.26 0.36 0.13 0.40 0.15 -0.16 0.02 -0.00 0.02 -0.09 -0.28 -0.21 -0.09 0.08 -0.01 0.00 -0.01 -0.00 0.11 0.03 0.05 -0.05 0.09 -0.04 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.06 -0.04 0.18 -0.03 -0.09 -0.03 0.03 0.03 0.18 -0.19 0.02 0.12 -0.08 -0.12 -0.04 -0.00 -0.00 -0.02 0.03 -0.04 0.10 -0.00 0.00 -0.01 0.11 0.19 -0.07 -0.02 0.10 -0.02 -0.11 -0.17 0.06 -0.00 -0.00 -0.01 0.02 -0.02 0.06 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.01 0.01 0.07 -0.14 -0.02 -0.00 0.01 0.01 0.11 -0.06 0.17 -0.14 -0.09 -0.25 0.00 -0.03 0.01 0.22 0.18 -0.02 -0.15 0.08 -0.03 -0.01 -0.01 0.00 0.46 0.04 -0.05 -0.22 0.41 -0.12 0.01 0.01 0.00 0.01 0.00 -0.00 -0.02 -0.03 0.08 0.01 0.01 0.00 0.05 -0.03 0.22 0.06 -0.04 -0.03 0.12 -0.08 -0.07 -0.02 -0.00 -0.01 -0.05 -0.02 0.11 -0.00 -0.02 -0.01 0.17 0.21 -0.11 0.35 0.02 -0.08 -0.10 -0.05 -0.02 0.00 0.01 0.01 -0.01 0.02 -0.06 -0.00 0.00 -0.00 0.03 -0.01 -0.02 -0.01 0.00 0.02 -0.05 0.02 -0.07 0.00 0.01 0.00 0.09 0.04 0.38 -0.11 -0.09 -0.37 -0.01 0.01 -0.01 -0.18 -0.18 -0.02 0.17 0.09 0.08 0.00 0.00 -0.00 -0.24 -0.07 -0.10 0.12 -0.09 0.37 -0.02 -0.01 0.01 0.01 -0.01 -0.00 -0.09 -0.07 0.13 0.04 0.10 -0.06 0.00 0.03 0.01 0.54 0.18 -0.44 0.28 0.16 0.04 -0.00 -0.00 -0.00 -0.06 0.00 0.03 0.00 0.01 -0.01 -0.01 -0.04 -0.00 0.11 -0.00 -0.03 -0.03 -0.09 0.05 -0.03 -0.00 0.00 0.04 -0.04 0.13 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.03 -0.03 0.02 -0.17 0.17 -0.12 0.01 -0.01 -0.01 -0.11 0.16 0.08 0.15 0.06 0.02 -0.01 -0.01 0.00 0.08 0.10 0.03 -0.04 -0.00 -0.01 0.00 -0.00 0.01 0.19 -0.04 -0.17 -0.11 0.18 -0.10 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.03 0.04 0.02 0.14 0.23 -0.02 -0.03 0.02 -0.13 0.11 0.09 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.00 0.15 -0.18 -0.12 -0.05 0.02 0.01 -0.27 -0.13 -0.05 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.02 0.06 -0.06 0.05 -0.01 -0.01 -0.02 -0.04 0.04 -0.00 0.12 0.11 0.52 -0.00 -0.01 -0.02 -0.04 0.02 0.06 0.15 0.10 0.07 -0.00 -0.02 -0.02 0.09 -0.02 -0.06 -0.01 0.26 0.53 0.03 0.02 -0.01 -0.00 0.01 -0.01 0.02 -0.03 0.11 -0.01 -0.04 -0.01 0.06 -0.17 0.17 -0.01 0.06 -0.01 -0.11 0.10 0.08 -0.01 -0.00 -0.02 -0.04 -0.03 0.14 -0.02 -0.01 0.00 0.19 -0.03 -0.16 0.22 0.06 -0.07 -0.03 0.21 -0.14 -0.00 -0.01 -0.01 0.02 -0.02 0.06 -0.00 0.01 -0.00 0.06 -0.02 -0.01 0.01 -0.00 -0.02 0.04 -0.02 0.05 -0.00 -0.01 -0.03 0.09 0.07 0.44 0.02 0.06 0.41 -0.00 -0.00 0.01 0.05 0.02 -0.04 -0.10 -0.01 -0.03 0.01 0.01 0.01 -0.05 0.10 0.29 0.02 -0.19 -0.38 -0.05 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.10 0.01 0.03 0.00 0.09 -0.04 0.43 0.05 0.06 -0.06 0.08 -0.03 -0.03 0.01 0.01 0.01 0.04 0.02 -0.09 -0.01 -0.01 -0.03 0.37 -0.17 -0.27 -0.14 -0.05 0.04 -0.33 0.13 -0.22 -0.00 -0.00 -0.01 0.03 -0.02 0.05 -0.00 0.00 -0.00 0.03 -0.01 -0.02 -0.01 -0.00 0.01 -0.03 -0.02 -0.06 -0.01 0.00 0.05 -0.09 -0.06 -0.42 0.04 -0.02 -0.25 -0.00 0.00 0.00 0.01 0.03 0.02 -0.01 -0.05 -0.01 0.01 0.01 0.02 -0.06 0.05 0.14 0.02 -0.09 -0.15 -0.02 -0.01 -0.00 0.01 -0.03 -0.01 -0.12 -0.01 -0.12 0.05 0.18 -0.00 0.00 0.01 0.02 -0.22 -0.03 0.17 0.03 -0.03 -0.03 -0.01 0.00 0.01 -0.04 0.03 -0.06 0.00 0.00 0.00 0.01 -0.00 -0.01 0.26 -0.10 -0.04 -0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.08 0.64 0.39 0.01 -0.00 0.00 -0.05 0.07 0.00 0.02 -0.01 -0.08 -0.02 -0.01 -0.01 0.16 0.31 0.17 0.05 -0.00 0.02 -0.00 -0.00 -0.01 0.05 0.04 0.08 -0.01 0.03 0.05 0.00 0.00 0.00 0.01 0.01 -0.02 -0.06 -0.15 0.41 0.01 0.01 -0.01 -0.04 0.08 -0.13 0.01 0.14 -0.06 0.05 0.01 -0.00 0.01 -0.00 -0.01 0.02 -0.02 0.05 0.01 -0.01 0.02 -0.06 -0.07 0.05 -0.27 0.09 0.03 0.00 0.14 -0.13 -0.01 -0.01 -0.02 0.05 -0.05 0.15 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.00 -0.01 0.00 -0.04 0.19 0.08 0.00 0.01 0.00 0.02 -0.00 0.01 -0.06 -0.04 -0.14 0.01 0.00 0.00 -0.14 -0.22 -0.10 0.02 0.04 0.01 -0.00 -0.02 -0.04 0.06 0.21 0.57 0.00 0.11 0.24 0.02 0.01 -0.01 0.01 0.01 -0.02 -0.07 -0.18 0.49 0.01 0.01 -0.02 0.02 0.00 0.12 -0.10 -0.13 0.12 -0.02 -0.01 -0.00 0.01 -0.00 -0.02 0.02 -0.02 0.07 -0.01 0.01 -0.01 0.06 -0.02 -0.06 -0.29 0.11 0.04 -0.06 -0.09 0.06 0.01 0.01 0.01 -0.04 0.04 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.30 0.21 0.00 -0.01 0.00 -0.05 0.04 -0.04 0.06 0.03 0.07 0.02 0.01 0.01 -0.10 -0.23 -0.14 -0.08 -0.01 -0.03 0.01 0.01 0.03 -0.09 -0.17 -0.44 0.01 -0.11 -0.19 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.22 0.82 -0.10 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.03 0.00 -0.01 -0.20 0.01 0.08 -0.00 -0.02 -0.25 -0.02 -0.09 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 -0.03 0.00 -0.15 0.05 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.00 0.08 -0.02 0.15 -0.08 -0.03 -0.05 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.07 -0.01 -0.02 0.02 -0.11 -0.19 0.12 0.09 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.27 0.31 0.02 0.03 -0.02 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.02 -0.01 -0.04 0.67 0.03 -0.03 0.00 0.01 0.12 -0.33 0.17 -0.00 -0.01 -0.00 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.00 -0.14 0.06 -0.18 0.16 0.06 0.15 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.02 -0.03 -0.07 0.10 0.26 0.06 -0.13 -0.08 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.08 0.11 -0.23 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.02 0.20 0.52 -0.06 -0.02 0.00 0.00 0.00 0.62 -0.33 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.00 -0.07 0.03 -0.09 0.09 0.03 0.08 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.02 0.06 -0.09 -0.21 -0.08 0.15 0.08 0.02 0.01 -0.00 0.01 0.00 0.00 -0.09 -0.01 -0.02 -0.01 -0.07 -0.03 0.08 0.13 0.49 -0.03 0.23 0.00 -0.07 -0.01 0.02 -0.00 -0.01 0.01 -0.02 0.03 -0.14 -0.01 0.00 -0.00 -0.35 -0.12 0.11 0.04 0.15 -0.01 0.40 0.15 -0.33 0.01 -0.02 0.01 -0.13 0.04 -0.17 -0.00 -0.00 -0.00 0.05 -0.02 -0.00 0.01 -0.00 0.00 -0.05 0.03 -0.07 0.01 0.00 -0.01 -0.03 0.04 0.02 -0.09 -0.03 -0.02 0.01 -0.00 -0.00 -0.05 -0.00 0.07 -0.08 0.06 -0.02 0.01 -0.02 -0.00 -0.12 -0.09 -0.06 -0.08 0.20 -0.02 0.04 0.04 -0.01 -0.03 -0.02 -0.01 0.48 0.03 0.08 0.05 0.38 0.17 0.01 0.04 0.09 0.03 -0.24 0.00 0.27 0.06 -0.05 -0.00 -0.02 0.01 -0.00 0.03 -0.18 -0.00 -0.00 -0.00 -0.04 -0.04 0.00 0.04 0.22 -0.02 0.11 0.03 -0.04 -0.01 0.02 -0.01 0.13 -0.04 0.16 -0.00 -0.00 -0.00 0.03 -0.01 0.00 -0.03 0.01 -0.01 0.16 -0.15 0.25 -0.00 0.00 -0.00 0.03 -0.04 0.02 0.03 0.02 -0.01 0.02 -0.01 -0.01 -0.18 -0.02 0.23 -0.22 0.17 -0.06 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.00 0.03 0.02 -0.00 0.01 0.01 0.00 -0.11 -0.02 0.00 -0.01 -0.08 -0.04 -0.02 -0.04 -0.16 -0.00 0.01 -0.00 -0.13 -0.03 0.02 -0.00 -0.05 0.04 -0.08 0.13 -0.59 0.00 0.00 0.00 0.12 0.04 -0.04 0.13 0.67 -0.06 -0.12 -0.05 0.09 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.06 0.03 0.00 0.01 -0.00 0.01 -0.07 0.07 -0.11 0.01 -0.00 0.00 -0.05 0.05 -0.01 -0.06 -0.03 0.02 -0.00 0.00 0.01 0.03 -0.02 -0.07 0.04 -0.00 0.02 -0.00 0.01 0.00 0.04 0.02 0.01 0.03 -0.06 -0.00 -0.05 -0.05 0.01 -0.03 -0.02 -0.01 0.44 0.03 0.08 0.06 0.37 0.13 -0.01 -0.04 -0.11 -0.07 0.51 -0.01 -0.10 -0.01 0.03 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.00 0.00 0.00 0.06 0.03 -0.02 -0.01 -0.00 0.00 -0.11 -0.06 0.04 0.02 -0.04 0.02 -0.27 0.08 -0.34 0.02 0.00 -0.00 -0.15 0.08 -0.00 0.01 -0.00 0.01 -0.08 0.06 -0.12 -0.01 -0.00 0.00 0.03 -0.04 0.00 0.06 0.02 -0.01 -0.01 0.00 0.00 0.05 0.00 -0.07 0.06 -0.04 0.02 0.01 0.00 -0.00 -0.10 -0.02 0.03 -0.04 0.07 -0.03 -0.12 -0.13 0.02 -0.01 -0.01 -0.00 0.18 0.01 0.04 0.02 0.14 0.04 -0.03 0.01 0.01 -0.00 0.03 -0.00 -0.03 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.04 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.06 -0.00 0.04 0.02 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.06 -0.01 0.00 0.53 -0.28 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.03 0.01 0.01 0.19 0.00 -0.27 0.23 -0.17 0.07 -0.00 0.00 -0.00 0.05 0.00 -0.01 0.01 -0.03 0.02 0.42 0.43 -0.06 0.01 0.00 0.00 -0.15 -0.01 -0.04 -0.01 -0.10 -0.02 -0.04 -0.07 -0.20 -0.04 0.24 -0.00 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 0.05 -0.04 0.00 -0.03 -0.00 -0.17 -0.08 0.12 0.01 -0.02 0.01 -0.12 0.03 -0.15 -0.03 -0.00 0.00 0.27 -0.14 0.00 0.01 -0.00 0.00 -0.05 0.04 -0.07 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.32 -0.00 0.45 -0.38 0.28 -0.11 0.00 0.00 0.00 -0.06 0.01 0.04 -0.01 0.01 -0.03 0.21 0.22 -0.03 0.01 0.01 0.00 -0.21 -0.02 -0.03 -0.04 -0.20 -0.05 -0.01 -0.01 -0.06 -0.06 0.32 -0.00 0.51 0.12 -0.08 0.00 -0.00 0.00 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.02 0.02 0.07 -0.01 -0.03 -0.03 0.02 0.01 -0.02 0.01 -0.16 0.05 -0.21 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.05 0.01 -0.02 0.31 -0.26 0.48 -0.01 0.00 0.00 0.06 -0.08 0.01 0.08 0.04 -0.02 -0.01 0.00 0.00 0.08 0.01 -0.10 0.08 -0.06 0.03 0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.00 -0.02 -0.01 -0.04 0.13 0.09 -0.01 0.13 -0.01 -0.05 -0.01 0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.12 -0.10 -0.15 0.01 -0.01 -0.00 0.34 0.11 0.09 0.00 -0.01 0.00 -0.06 0.01 -0.07 0.00 -0.00 -0.00 -0.05 0.02 0.00 0.00 -0.00 0.00 -0.05 0.06 -0.06 -0.03 0.01 0.00 0.21 -0.25 0.02 0.29 0.12 -0.07 0.01 0.00 -0.00 -0.07 -0.02 0.06 -0.04 0.04 -0.01 -0.05 0.02 -0.00 0.54 0.04 -0.09 0.19 -0.39 0.16 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 -0.00 -0.04 -0.02 -0.01 -0.01 -0.05 0.02 -0.13 0.00 -0.07 -0.03 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.06 -0.00 0.01 0.01 0.02 0.00 -0.05 0.02 0.05 -0.00 0.04 -0.07 -0.00 -0.00 0.01 -0.00 0.06 -0.02 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.08 -0.05 -0.05 0.01 -0.00 0.36 -0.43 0.05 0.52 0.22 -0.09 0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.03 -0.02 -0.00 -0.38 -0.04 0.06 -0.14 0.31 -0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.11 0.15 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 0.01 0.02 0.48 -0.16 -0.35 -0.01 -0.03 0.01 0.58 -0.06 0.22 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.00 0.01 -0.13 0.14 -0.05 -0.18 -0.08 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.20 -0.03 0.05 -0.09 0.21 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.07 0.22 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.04 -0.08 -0.05 -0.07 0.15 -0.01 0.02 -0.01 -0.09 0.54 0.75 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.10 0.05 0.03 -0.09 0.10 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.05 0.52 -0.05 0.82 -0.00 0.00 -0.01 0.08 -0.07 -0.14 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.06 0.01 0.01 0.05 -0.04 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.94 0.23 -0.20 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.02 0.01 -0.04 -0.00 -0.07 -0.00 -0.00 0.00 -0.02 0.03 0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.02 0.01 0.01 -0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.06 0.02 -0.01 -0.08 0.00 -0.11 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.02 0.03 -0.03 -0.04 0.01 -0.00 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.06 0.02 -0.12 0.91 -0.33 -0.04 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.05 0.32 0.11 0.07 -0.02 0.00 0.00 0.00 -0.00 0.09 0.02 0.13 0.02 -0.07 0.11 -0.00 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.05 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.02 0.74 0.30 -0.35 -0.00 0.01 -0.00 -0.04 -0.03 0.01 0.08 -0.19 0.02 0.00 -0.00 0.00 -0.03 0.03 -0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.09 -0.03 -0.07 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.04 -0.02 -0.12 0.73 0.25 0.13 -0.04 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.08 -0.01 0.03 -0.04 0.00 -0.00 0.02 0.02 0.07 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.06 -0.02 -0.29 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.22 -0.09 0.11 0.00 -0.00 -0.00 -0.05 -0.04 0.02 -0.02 0.05 -0.01 -0.02 0.01 -0.01 0.25 -0.25 0.19 0.03 0.02 -0.07 -0.01 -0.00 0.00 -0.00 -0.02 0.01 0.14 0.06 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 0.01 -0.00 0.00 0.02 0.01 -0.01 0.33 0.08 0.45 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.04 -0.01 -0.00 -0.06 0.00 -0.00 -0.00 -0.02 0.00 -0.03 -0.01 -0.09 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 0.00 -0.16 -0.16 0.06 -0.27 0.67 -0.09 0.00 -0.00 0.00 -0.03 0.03 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.00 -0.01 0.10 -0.03 -0.22 -0.10 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.01 -0.05 0.00 -0.01 0.02 -0.00 0.00 -0.03 -0.02 -0.10 -0.03 -0.00 -0.00 -0.00 0.03 -0.00 0.03 0.09 0.03 0.45 -0.02 0.02 0.02 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.12 0.05 -0.06 0.02 0.00 -0.00 -0.28 -0.25 0.09 -0.08 0.21 -0.03 -0.01 0.00 -0.00 0.08 -0.08 0.06 0.01 0.01 -0.04 -0.04 -0.02 0.01 -0.02 0.02 -0.01 0.65 0.29 -0.14 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.06 0.32 0.11 0.04 -0.02 0.00 0.01 0.00 -0.00 -0.23 -0.05 -0.32 -0.01 0.02 -0.03 -0.00 0.00 -0.02 -0.02 -0.08 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.07 0.03 0.38 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.01 0.07 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.09 -0.04 0.04 0.02 0.01 -0.01 -0.30 -0.26 0.09 -0.01 0.04 -0.01 0.02 -0.01 0.01 -0.28 0.27 -0.21 -0.04 -0.03 0.12 0.02 0.01 -0.01 0.02 -0.06 0.02 -0.36 -0.16 0.08 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.04 0.24 0.08 0.04 -0.01 0.00 -0.01 -0.00 0.00 0.37 0.09 0.50 0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.02 -0.07 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.08 0.04 0.39 -0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.12 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.25 -0.11 0.13 -0.02 0.02 -0.00 0.09 0.09 -0.03 0.17 -0.41 0.05 0.01 -0.01 0.00 -0.12 0.11 -0.09 -0.02 -0.01 0.05 -0.01 -0.01 0.00 -0.01 0.05 -0.02 0.09 0.04 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.14 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.04 0.01 0.05 0.01 -0.01 0.02 -0.00 0.00 -0.02 -0.03 -0.10 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.06 0.03 0.33 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.19 -0.15 0.06 0.07 -0.16 0.02 -0.03 0.03 -0.01 0.45 -0.44 0.35 0.04 0.04 -0.14 0.02 0.01 -0.01 0.01 -0.04 0.01 -0.40 -0.18 0.09 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.17 0.06 0.06 -0.01 0.00 -0.00 -0.00 0.00 -0.09 -0.02 -0.12 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.07 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.09 0.05 0.46 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.09 0.04 -0.05 -0.02 -0.05 0.01 0.55 0.46 -0.17 -0.15 0.33 -0.04 -0.00 0.00 -0.00 0.07 -0.07 0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.07 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.00 0.28 0.62 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.49 -0.53 0.04 -0.02 0.01 0.00 0.00 -0.07 -0.03 0.38 -0.08 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.07 -0.00 -0.00 -0.00 0.02 0.08 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.06 0.12 -0.11 0.06 -0.33 -0.17 0.81 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.04 0.02 -0.00 -0.00 -0.10 -0.04 0.66 -0.14 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.15 0.34 -0.56 0.00 0.01 0.00 -0.04 -0.15 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.04 0.06 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.04 0.03 -0.02 0.08 0.04 -0.19 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.01 -0.05 -0.02 0.52 -0.11 0.04 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.16 -0.35 0.59 0.01 0.02 0.01 -0.08 -0.34 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.09 -0.03 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.01 0.02 -0.05 0.05 -0.03 0.10 0.05 -0.23 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.06 -0.02 0.29 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.08 0.13 -0.01 -0.05 -0.02 0.20 0.85 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.01 0.08 0.04 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.10 -0.00 0.14 -0.01 0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.02 0.02 0.95 0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.07 0.01 0.33 0.64 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.49 0.48 -0.03 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1996.43569 3822.44508 4091.72225 0.99999 0.00303 -0.00248 -0.0031 0.99961 -0.0276 0.00239 0.02761 0.99962 asymmetric 1 0.04338 0.02266 0.02117 0.90398 0.47214 0.44107 623664.0 35.13 57.74 75.35 87.58 91.71 98.97 105.65 124.41 138.63 152.60 210.32 236.16 245.24 254.84 279.23 285.04 299.18 302.95 324.70 347.02 375.10 389.58 478.63 485.01 502.16 508.20 512.23 552.82 601.67 629.74 630.67 679.17 713.44 763.68 810.01 813.81 870.37 945.28 992.76 1005.47 1046.85 1113.82 1177.01 1202.86 1298.15 1309.11 1385.55 1564.15 2007.49 2315.43 2331.49 2341.03 2347.88 2353.23 2358.77 2382.49 2439.45 2449.25 2536.22 2979.80 3980.81 4704.49 4906.54 5053.36 5135.08 5177.07 5188.79 5213.47 5237.43 5270.06 5292.44 5489.92 5542.38 5544.97 5549.12 5554.73 5597.18 5628.95 0.237541 0.260118 0.261062 0.186180 -688.421982 -688.399405 -688.398461 -688.473342 163.226 75.721 157.602 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.813 161.449 69.760 84.613 1 0.593 1.985 6.238 2 0.594 1.981 5.253 3 0.596 1.977 4.726 4 0.597 1.973 4.429 5 0.597 1.972 4.338 6 0.598 1.969 4.188 7 0.599 1.967 4.059 8 0.601 1.959 3.738 9 0.603 1.952 3.527 10 0.605 1.944 3.340 11 0.617 1.907 2.721 12 0.623 1.886 2.502 13 0.626 1.879 2.431 14 0.628 1.871 2.359 15 0.635 1.848 2.189 16 0.637 1.843 2.151 17 0.641 1.829 2.062 18 0.643 1.825 2.039 19 0.650 1.802 1.913 20 0.658 1.777 1.794 21 0.669 1.745 1.657 22 0.674 1.727 1.591 23 0.715 1.610 1.247 24 0.718 1.601 1.226 25 0.726 1.577 1.171 26 0.729 1.569 1.152 27 0.732 1.563 1.139 28 0.753 1.504 1.022 29 0.781 1.431 0.898 30 0.798 1.388 0.834 31 0.799 1.387 0.832 32 0.829 1.312 0.732 33 0.851 1.259 0.669 34 0.886 1.182 0.585 35 0.919 1.111 0.518 36 0.921 1.106 0.513 37 0.963 1.021 0.441 0.230697e-85 -85.636958 -197.186383 0.420965e+24 23.624246 54.396837 0.140864e-99 -99.851201 -229.915888 1 0.848325e+01 0.928562 2.138094 2 0.515567e+01 0.712285 1.640097 3 0.394628e+01 0.596188 1.372773 4 0.339201e+01 0.530457 1.221423 5 0.323830e+01 0.510317 1.175049 6 0.299862e+01 0.476921 1.098152 7 0.280721e+01 0.448275 1.032191 8 0.237917e+01 0.376426 0.866753 9 0.213144e+01 0.328672 0.756796 10 0.193259e+01 0.286141 0.658863 11 0.138864e+01 0.142591 0.328327 12 0.123009e+01 0.089936 0.207084 13 0.118215e+01 0.072672 0.167334 14 0.113507e+01 0.055021 0.126690 15 0.102971e+01 0.012717 0.029281 16 0.100718e+01 0.003106 0.007152 17 0.955938e+00 -0.019570 -0.045062 18 0.943073e+00 -0.025455 -0.058611 19 0.874385e+00 -0.058297 -0.134235 20 0.812516e+00 -0.090168 -0.207620 21 0.744759e+00 -0.127984 -0.294695 22 0.713460e+00 -0.146631 -0.337629 23 0.560749e+00 -0.251232 -0.578483 24 0.551838e+00 -0.258188 -0.594500 25 0.528954e+00 -0.276582 -0.636854 26 0.521241e+00 -0.282962 -0.651543 27 0.516194e+00 -0.287187 -0.661273 28 0.469172e+00 -0.328668 -0.756785 29 0.420472e+00 -0.376263 -0.866377 30 0.395689e+00 -0.402646 -0.927127 31 0.394899e+00 -0.403514 -0.929125 32 0.356708e+00 -0.447687 -1.030839 33 0.332661e+00 -0.477998 -1.100631 34 0.301084e+00 -0.521313 -1.200367 35 0.275263e+00 -0.560252 -1.290029 36 0.273274e+00 -0.563402 -1.297282 37 0.245582e+00 -0.609803 -1.404124 0.257041e+10 9.410003 21.667332 1 0.899797e+01 0.954145 2.196999 2 0.567986e+01 0.754338 1.736926 3 0.447783e+01 0.651067 1.499138 4 0.392866e+01 0.594245 1.368299 5 0.377667e+01 0.577110 1.328844 6 0.354002e+01 0.549006 1.264132 7 0.335139e+01 0.525225 1.209375 8 0.293115e+01 0.467037 1.075393 9 0.268930e+01 0.429639 0.989280 10 0.249623e+01 0.397284 0.914780 11 0.197592e+01 0.295769 0.681032 12 0.182782e+01 0.261934 0.603125 13 0.178354e+01 0.251283 0.578600 14 0.174031e+01 0.240627 0.554064 15 0.164469e+01 0.216084 0.497551 16 0.162446e+01 0.210709 0.485174 17 0.157880e+01 0.198328 0.456668 18 0.156742e+01 0.195186 0.449431 19 0.150725e+01 0.178185 0.410286 20 0.145403e+01 0.162575 0.374342 21 0.139703e+01 0.145206 0.334350 22 0.137122e+01 0.137107 0.315701 23 0.125129e+01 0.097358 0.224176 24 0.124466e+01 0.095052 0.218866 25 0.122787e+01 0.089152 0.205280 26 0.122228e+01 0.087172 0.200720 27 0.121865e+01 0.085879 0.197743 28 0.118565e+01 0.073958 0.170295 29 0.115330e+01 0.061941 0.142625 30 0.113763e+01 0.056000 0.128945 31 0.113714e+01 0.055813 0.128515 32 0.111420e+01 0.046963 0.108136 33 0.110055e+01 0.041611 0.095812 34 0.108365e+01 0.034890 0.080338 35 0.107076e+01 0.029693 0.068371 36 0.106981e+01 0.029305 0.067477 37 0.105706e+01 0.024098 0.055487 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.200031e+07 6.301097 14.508812 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1936 0.3077 -0.4324 2.2569 9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913 33.4272 -8.0858 -25.3414 2.2449 -3.2627 -5.2913 127.0884 16.5640 11.8870 -19.5873 -22.3500 -19.7958 -41.4756 9.3738 -8.4436 10.0644 -140.8128 -397.8891 -496.4110 -105.9350 -80.7163 74.4601 30.7025 -43.5868 -79.6607 -305.4915 -360.5473 -168.2687 -20.5018 31.3050 4.9229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6595227 1.18E-9 8.097E-6 0.2375411 0.2601178 -688.3994049 -688.3984607 -688.4733423 19.9646533,-2.7597002,-17.204953,7.6402899,10.5824466,2.6554942 C01 [X(H19O9)] -0.7600442 -0.4573197 -0.039861 -0.5949882 0.02546 -0.0622929 -0.0145057 -0.831958 0.0663925 -0.1008103 0.0477887 -0.705782 0.2419203 0.0520231 0.0192856 0.0528112 0.6456292 0.0995996 0.0186964 0.1067691 0.3336035 0.254404 0.0002492 0.0059996 0.0394327 0.3262997 -0.0029341 0.0360952 0.0054191 0.3283793 1.1122776 0.2282611 0.3188282 0.1535686 0.3369781 0.0563165 0.3149993 0.0804572 0.3562202 0.5667256 -0.0037574 -0.203268 0.0188254 0.2170387 -0.0035352 -0.2161634 -0.0028204 0.480163 0.2628292 -0.0643381 0.0326227 -0.0277144 0.3011194 0.0162123 0.0038869 -0.0008124 0.3218887 -0.7350976 -0.0247353 -0.0258843 -0.0300579 -0.640672 -0.0883725 -0.0189399 -0.1228679 -0.7185335 0.3395611 0.0059926 -0.0071036 0.0333886 0.2671972 0.0192597 -0.0305577 0.0495746 0.3171046 -1.1320772 -0.3515897 -0.0677802 -0.3704418 -0.725701 -0.1753199 -0.0582834 -0.1917006 -1.100943 0.8952041 0.3798007 -0.3582359 0.4252851 0.5407448 -0.211031 -0.4518666 -0.2537438 0.495053 0.3366908 -0.0013599 -0.0976924 -0.006452 0.2797104 0.0965243 -0.1026528 0.0981888 0.5418462 0.3074148 0.1277694 0.2193575 0.1710507 0.5703819 0.5101915 0.3149265 0.5495832 1.2947166 -0.7672239 0.0729227 0.0580079 0.0119159 -0.6794715 0.0579662 0.0630214 0.0677548 -0.6985884 0.357727 -0.0315492 0.016898 0.0073576 0.2055013 0.0008142 0.0169774 0.0286566 0.3293654 -0.7644684 -0.0869679 -0.0740882 -0.0506513 -0.537473 0.0085328 -0.0846573 -0.00894 -0.6886951 0.2534872 0.003727 -0.0271418 -0.0198841 0.3189463 -0.0216047 -0.0257919 -0.0151967 0.3706993 -0.7759993 0.1288399 -0.0381187 0.0888839 -0.7276663 -0.0678275 -0.031046 -0.0545173 -0.6937444 0.5851713 -0.180326 0.198963 -0.1780429 0.3429636 -0.0623026 0.222144 -0.0610882 0.3766967 -0.8878562 -0.0845926 0.1029604 -0.1180708 -0.8309543 0.0876885 0.1220736 0.0810656 -0.702331 0.5404429 -0.1152473 0.1160456 -0.1706218 0.2998722 -0.0445546 0.1212925 -0.0337284 0.3760741 0.2447084 0.0034842 0.0153377 0.055455 0.6630658 0.087849 0.020773 0.0856779 0.3372504 -0.78184 0.0194571 0.1147213 0.0327961 -0.627543 0.074821 0.1271708 0.0482007 -0.6601478 0.3288152 0.0630291 -0.1148509 0.0735853 0.4234485 -0.1384126 -0.1220706 -0.1432011 0.3962846 0.2976222 -0.0167691 -0.0365067 -0.0430994 0.3163454 -0.0513899 -0.0262848 -0.0137111 0.2974799 -0.7469555 0.0372521 -0.1365937 0.0212107 -0.9018239 -0.1547261 -0.1588505 -0.152896 -0.9900973 0.2959792 -0.1441123 -0.018613 -0.1097399 0.8650134 -0.103953 -0.0111723 -0.1472047 0.3103106 0.7163694 -0.0205282 0.0852331 -0.0517182 0.2498859 -0.0513831 0.0825121 -0.0374074 0.3212728 0.249156 -0.0223954 -0.0360906 0.0054333 0.3331213 -0.0048212 -0.0254213 -0.0093003 0.3744536 80.4508042|2.0532966|75.0995025|1.7239399|1.0308164|71.7176885 0.000005857 -0.000002679 0.000002244 0.000005814 0.000006592 -0.000001424 0.000000968 -0.000002221 -0.000000416 -0.000000973 -0.000002805 -0.000001901 -0.000008560 0.000021316 -0.000004953 0.000005339 -0.000003163 -0.000000573 0.000002989 -0.000010903 0.000003359 -0.000003494 -0.000001289 0.000002284 0.000007619 -0.000000126 -0.000004545 -0.000022549 -0.000002511 0.000014268 0.000000393 0.000011984 -0.000013495 -0.000006267 0.000011206 -0.000001403 0.000005727 -0.000008549 0.000003760 0.000006130 -0.000000912 -0.000005815 0.000006062 0.000011100 -0.000000393 -0.000003316 -0.000001860 0.000000090 0.000005109 -0.000003206 -0.000002900 -0.000020224 0.000003066 0.000011059 0.000018645 -0.000003380 -0.000013832 -0.000001018 0.000004815 -0.000000480 -0.000007937 -0.000004549 0.000006578 0.000000271 -0.000004599 0.000007343 0.000003016 -0.000005187 -0.000004003 0.000000155 -0.000000095 -0.000002670 0.000009267 -0.000019328 -0.000007498 -0.000001474 -0.000013911 -0.000001186 -0.000008785 0.000023232 0.000013887 0.000001234 -0.000002037 0.000002616 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF109 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.5714221318 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0241174778 0.000000 0.977795 0.000000 0.964254 1.564033 0.000000 6.276507 6.065342 7.239523 0.000000 3.793091 4.306120 4.506374 4.510741 0.000000 3.329711 3.698190 3.795000 5.740890 2.483846 0.000000 2.754214 1.893820 3.432072 5.123523 4.996136 4.727947 0.000000 3.537117 2.603273 4.074120 5.662695 5.945383 5.549233 0.964142 0.000000 5.407529 5.158831 6.370934 0.994243 4.125320 5.283714 4.180282 4.745754 0.000000 4.785010 4.483679 5.737038 1.686597 3.762682 4.486217 3.576448 4.175311 1.024027 0.000000 2.863883 2.211157 3.584691 4.943727 4.907158 5.099136 0.975070 1.564023 3.955890 3.566376 0.000000 4.998987 4.902962 5.951786 1.737199 3.582360 5.132252 4.181655 4.867294 1.071973 1.683157 3.770365 0.000000 4.412787 4.915628 5.153607 4.267467 0.974709 3.455282 5.430293 6.374121 3.964464 3.848291 5.186584 3.266917 0.000000 5.019027 5.633130 5.655395 5.068538 1.569370 3.882180 6.311026 7.264725 4.852335 4.780735 6.054300 4.130872 0.961574 0.000000 7.804070 7.626666 8.760444 1.639046 5.556798 6.807410 6.707922 7.205786 2.632276 3.189485 6.572778 3.243264 5.229780 5.866754 0.000000 8.213351 8.129660 9.154798 2.359043 5.562335 6.907436 7.383607 7.948092 3.327834 3.816944 7.253454 3.770515 5.180919 5.688599 0.962989 0.000000 2.778868 3.140326 3.432253 5.036463 1.858475 0.964054 4.048635 4.933232 4.496937 3.755448 4.301030 4.259062 2.797235 3.388868 6.229562 6.398498 0.000000 1.830797 2.311991 2.453905 5.517858 2.389007 1.563431 3.556135 4.442017 4.838653 4.115627 3.790596 4.515514 3.244707 3.829054 6.853566 7.106137 0.979885 0.000000 3.884456 3.500628 4.768467 3.149503 3.588723 3.441954 2.851577 3.486488 2.532701 1.521344 3.215273 2.933741 4.044849 4.962813 4.489455 5.015650 2.841962 3.138274 0.000000 3.390578 2.818182 4.243782 3.756795 4.052541 3.758165 1.909000 2.518274 2.974357 2.078991 2.397107 3.271094 4.530574 5.458713 5.212821 5.820339 3.121766 3.114613 0.973959 0.000000 3.423018 3.249879 4.275944 3.646307 2.825833 2.479890 3.168488 3.935844 3.081332 2.143698 3.525794 3.235593 3.443584 4.303342 4.919295 5.293592 1.890297 2.317528 0.975733 1.554490 0.000000 2.846980 2.852205 3.537794 5.134315 4.234861 5.194971 2.811789 3.518428 4.195603 4.103709 1.982171 3.509679 4.258935 4.973854 6.729153 7.259898 4.288923 3.749339 4.129006 3.651356 4.132805 0.000000 1.992781 2.231055 2.631039 5.596486 3.873834 4.575488 2.835329 3.628281 4.674399 4.411843 2.252629 4.008596 4.062477 4.713634 7.180392 7.644423 3.734418 3.055428 4.144346 3.669917 3.946820 0.974843 0.000000 3.485754 3.538073 4.006230 5.860555 4.999843 6.053759 3.528151 4.093053 4.944149 4.965388 2.639160 4.201435 4.932215 5.554465 7.424317 7.958219 5.164188 4.573543 5.076511 4.569520 5.096956 0.964580 1.557075 0.000000 4.601843 4.730163 5.488265 3.048075 3.175106 5.113573 4.419261 5.207863 2.455112 2.860258 3.825412 1.388470 2.672510 3.424500 4.386340 4.741615 4.186018 4.286177 3.732461 3.924374 3.752524 2.837833 3.298754 3.389848 0.000000 4.427704 4.722024 5.281004 3.395916 2.315294 4.496682 4.755276 5.629981 2.925366 3.132431 4.276560 1.956108 1.705123 2.439373 4.602575 4.789387 3.618925 3.820534 3.781961 4.099389 3.557241 3.211835 3.400467 3.816216 0.986484 0.000000 3.945704 4.054325 4.796566 3.712240 3.401735 5.082550 3.797259 4.581323 2.933182 3.161100 3.094721 1.975429 3.080138 3.835269 5.181838 5.616775 4.122125 3.997454 3.760515 3.712696 3.780906 1.876493 2.419158 2.423707 0.975558 1.572224 0.000000 8.572413 8.327230 9.532940 2.315859 6.499349 7.693101 7.250279 7.653030 3.251722 3.855017 7.109597 3.933351 6.165435 6.805235 0.963403 1.550517 7.113783 7.708224 5.165957 5.822039 5.698959 7.366661 7.889074 8.019449 5.109110 5.432030 5.865609 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1928,.2835,-.2851;-3.0447,-.6323,-.5938;-4.1368,.4635,-.3645;2.9971,-.7329,-.0688;-.1264,2.516,-.2555;-1.3956,2.1662,-2.3618;-1.9099,-2.145,-.4902;-2.1271,-3.0674,-.6681;2.0518,-.9657,.1331;1.4312,-.883,-.6772;-1.734,-2.0639,.4654;1.612,-.3869,.921;.4501,2.64,.5206;.4533,3.5744,.7479;4.5769,-.4399,-.3925;5.017,.4113,-.488;-1.1608,1.6876,-1.5585;-1.9941,1.3437,-1.1745;.2844,-.7569,-1.6689;-.4503,-1.3494,-1.4287;-.1117,.1293,-1.7682;-1.73,-.7341,1.9353;-2.3514,-.1445,1.4699;-2.1066,-.9044,2.8068;.8875,.3584,1.8416;.7412,1.2691,1.4917;.0038,-.02,2.008;5.265,-1.1125,-.3441; 0.9039816 0.4721431 0.4410713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659522655132 -688.659522655 1 6.864538402752e+02 -2.819206609017e+03 8.425459414332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT50.700S Tue Aug 1 12:50:41 2023 -19.28991 -19.28638 -19.28389 -19.28313 -19.27640 -19.27446 -19.25204 -19.25110 -19.24835 -1.19695 -1.18275 -1.16974 -1.16692 -1.16412 -1.16097 -1.14603 -1.13802 -1.13063 -0.71477 -0.71252 -0.69266 -0.69012 -0.68663 -0.68594 -0.68392 -0.67081 -0.66604 -0.66297 -0.57617 -0.57009 -0.56243 -0.55358 -0.54545 -0.53545 -0.52136 -0.51099 -0.50047 -0.48851 -0.47793 -0.47339 -0.46868 -0.46719 -0.45333 -0.44985 -0.44404 -0.13617 -0.10336 -0.09694 -0.08574 -0.08192 -0.05909 -0.04245 -0.02306 -0.01755 -0.01564 -0.01269 -0.00701 -0.00216 0.00895 0.01334 0.01944 0.02531 0.02772 0.03750 0.04217 0.05083 0.05739 0.06514 0.07224 0.07661 0.07946 0.08575 0.09504 0.10026 0.10388 0.10737 0.11293 0.11990 0.12552 0.12826 0.13453 0.13932 0.14264 0.14761 0.15582 0.16173 0.17237 0.17656 0.18267 0.19660 0.20207 0.21144 0.23179 0.24926 0.26690 0.27372 0.29191 0.29787 0.33103 0.35566 0.36808 0.37682 0.38792 0.39601 0.39781 0.40004 0.41216 0.42318 0.43275 0.43508 0.45326 0.47554 0.48660 0.49255 0.51353 0.51560 0.52472 0.53480 0.55247 0.77142 0.78740 0.80995 0.81997 0.82854 0.84151 0.84495 0.84663 0.85269 0.85876 0.87092 0.87346 0.87491 0.89226 0.89449 0.90867 0.91899 0.93116 0.93686 0.94087 0.94507 0.95766 0.96341 0.96695 0.97911 0.98690 1.00581 1.08501 1.09189 1.11255 1.11691 1.11963 1.12676 1.14545 1.15761 1.16195 1.18241 1.18565 1.20171 1.22238 1.22615 1.23679 1.25416 1.27492 1.27874 1.28943 1.30967 1.32805 1.34420 1.35255 1.37245 1.37696 1.40078 1.41978 1.43296 1.44964 1.45637 1.46930 1.49341 1.50072 1.50555 1.54516 1.56931 1.58458 1.59737 1.61964 1.63565 1.65226 1.67608 1.68663 1.73684 1.76255 1.83334 1.84631 1.86848 1.87284 1.88204 1.89271 1.92089 1.94625 1.97779 2.02127 2.04471 2.06778 2.09939 2.11070 2.12506 2.13805 2.17577 2.19849 2.21580 2.24205 2.25449 2.29343 2.34232 2.36220 2.36841 2.38433 2.41760 2.44281 2.46256 2.48818 2.49617 2.52109 2.54434 2.56979 2.62298 2.64907 2.67113 2.67626 2.68115 2.73723 2.93034 2.93322 2.93500 2.94077 2.95314 2.97296 2.99217 2.99586 2.99729 3.01224 3.01701 3.03141 3.03512 3.05949 3.08845 3.12482 3.14169 3.15318 3.15560 3.16197 3.17365 3.18478 3.19463 3.21336 3.22949 3.23623 3.51104 3.53283 3.55162 3.55544 3.56367 3.57447 3.58805 3.61477 3.63904 3.70914 3.72280 3.73580 3.75449 3.75597 3.77991 3.78836 3.79499 3.81386 3.82248 4.79538 4.82861 4.84418 4.85181 4.86771 4.89385 4.90005 4.91724 4.96860 5.19681 5.21109 5.21577 5.26041 5.28777 5.29059 5.30576 5.36557 5.46429 5.48492 5.49184 5.49778 5.51946 5.55500 5.58786 5.58977 5.65407 5.74267 49.71037 49.74091 49.74310 49.75392 49.76348 49.76933 49.78074 49.81549 49.82940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667127 0.343328 0.332851 0.542634 0.368774 0.321403 -0.663204 0.336639 -0.720813 0.467873 0.333523 0.480904 -0.687512 0.330169 -0.629746 0.313648 -0.695851 0.378224 -0.631181 0.355585 0.350974 -0.655797 0.335580 0.320053 -0.636934 0.398084 0.361517 0.316403 1.00000 -2.1936 0.3077 -0.4324 2.2569 9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913 33.4272 -8.0858 -25.3414 2.2449 -3.2627 -5.2913 127.0884 16.5640 11.8870 -19.5873 -22.3500 -19.7958 -41.4756 9.3738 -8.4436 10.0644 -140.8129 -397.8891 -496.4109 -105.9350 -80.7163 74.4601 30.7025 -43.5868 -79.6607 -305.4915 -360.5473 -168.2687 -20.5018 31.3050 4.9229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF109 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595227 RMSD=1.438e-09 Dipole=-0.7600443,-0.4573199,-0.0398613 Quadrupole=19.9646546,-2.7597007,-17.2049539,7.6402896,10.5824461,2.6554935 PG=C01 [X(H19O9)] 0 -2.8349953595 -1.4597867741 -0.4328926164 0 -3.0918085214 -0.670933917 0.0846416671 0 -3.6359474329 -1.9736727524 -0.588398692 0 2.4475103538 1.6802373916 0.8437914874 0 0.8430072776 -2.3774430364 -0.299703923 0 -0.6861214087 -3.0812485913 1.5267441178 0 -2.6349288674 1.110782606 0.5355299442 0 -3.2136188289 1.8129853566 0.854275543 0 1.5150485337 1.6123223396 0.50552874 0 0.8908132508 1.1004232584 1.1355446917 0 -2.3369382468 1.3594855069 -0.3589590157 0 1.426459869 1.153482926 -0.4592228029 0 1.5039967702 -2.0755325531 -0.9493191726 0 1.8973587616 -2.8499881626 -1.3617618246 0 3.9698885042 1.8836421274 1.416036697 0 4.6942873747 1.2491477575 1.41932372 0 -0.5699480881 -2.3517444342 0.9072863494 0 -1.4234751601 -2.2313110224 0.4412796779 0 -0.2172955593 0.3158337493 1.8218403894 0 -1.0937535836 0.6545429816 1.565533116 0 -0.2437414172 -0.6442366236 1.6497334047 0 -1.6509338122 0.5685016524 -2.042034923 0 -2.0397268774 -0.3042089911 -1.8482950532 0 -1.9654610795 0.8259581406 -2.9167935983 0 1.1575363428 0.4816899021 -1.644222387 0 1.3412625976 -0.4808604863 -1.5306810558 0 0.2205348121 0.5561902317 -1.9053577991 0 4.3409557363 2.7408307927 1.652006459 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF109 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.5714221318 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0241174778 0.000000 0.977795 0.000000 0.964254 1.564033 0.000000 6.276507 6.065342 7.239523 0.000000 3.793091 4.306120 4.506374 4.510741 0.000000 3.329711 3.698190 3.795000 5.740890 2.483846 0.000000 2.754214 1.893820 3.432072 5.123523 4.996136 4.727947 0.000000 3.537117 2.603273 4.074120 5.662695 5.945383 5.549233 0.964142 0.000000 5.407529 5.158831 6.370934 0.994243 4.125320 5.283714 4.180282 4.745754 0.000000 4.785010 4.483679 5.737038 1.686597 3.762682 4.486217 3.576448 4.175311 1.024027 0.000000 2.863883 2.211157 3.584691 4.943727 4.907158 5.099136 0.975070 1.564023 3.955890 3.566376 0.000000 4.998987 4.902962 5.951786 1.737199 3.582360 5.132252 4.181655 4.867294 1.071973 1.683157 3.770365 0.000000 4.412787 4.915628 5.153607 4.267467 0.974709 3.455282 5.430293 6.374121 3.964464 3.848291 5.186584 3.266917 0.000000 5.019027 5.633130 5.655395 5.068538 1.569370 3.882180 6.311026 7.264725 4.852335 4.780735 6.054300 4.130872 0.961574 0.000000 7.804070 7.626666 8.760444 1.639046 5.556798 6.807410 6.707922 7.205786 2.632276 3.189485 6.572778 3.243264 5.229780 5.866754 0.000000 8.213351 8.129660 9.154798 2.359043 5.562335 6.907436 7.383607 7.948092 3.327834 3.816944 7.253454 3.770515 5.180919 5.688599 0.962989 0.000000 2.778868 3.140326 3.432253 5.036463 1.858475 0.964054 4.048635 4.933232 4.496937 3.755448 4.301030 4.259062 2.797235 3.388868 6.229562 6.398498 0.000000 1.830797 2.311991 2.453905 5.517858 2.389007 1.563431 3.556135 4.442017 4.838653 4.115627 3.790596 4.515514 3.244707 3.829054 6.853566 7.106137 0.979885 0.000000 3.884456 3.500628 4.768467 3.149503 3.588723 3.441954 2.851577 3.486488 2.532701 1.521344 3.215273 2.933741 4.044849 4.962813 4.489455 5.015650 2.841962 3.138274 0.000000 3.390578 2.818182 4.243782 3.756795 4.052541 3.758165 1.909000 2.518274 2.974357 2.078991 2.397107 3.271094 4.530574 5.458713 5.212821 5.820339 3.121766 3.114613 0.973959 0.000000 3.423018 3.249879 4.275944 3.646307 2.825833 2.479890 3.168488 3.935844 3.081332 2.143698 3.525794 3.235593 3.443584 4.303342 4.919295 5.293592 1.890297 2.317528 0.975733 1.554490 0.000000 2.846980 2.852205 3.537794 5.134315 4.234861 5.194971 2.811789 3.518428 4.195603 4.103709 1.982171 3.509679 4.258935 4.973854 6.729153 7.259898 4.288923 3.749339 4.129006 3.651356 4.132805 0.000000 1.992781 2.231055 2.631039 5.596486 3.873834 4.575488 2.835329 3.628281 4.674399 4.411843 2.252629 4.008596 4.062477 4.713634 7.180392 7.644423 3.734418 3.055428 4.144346 3.669917 3.946820 0.974843 0.000000 3.485754 3.538073 4.006230 5.860555 4.999843 6.053759 3.528151 4.093053 4.944149 4.965388 2.639160 4.201435 4.932215 5.554465 7.424317 7.958219 5.164188 4.573543 5.076511 4.569520 5.096956 0.964580 1.557075 0.000000 4.601843 4.730163 5.488265 3.048075 3.175106 5.113573 4.419261 5.207863 2.455112 2.860258 3.825412 1.388470 2.672510 3.424500 4.386340 4.741615 4.186018 4.286177 3.732461 3.924374 3.752524 2.837833 3.298754 3.389848 0.000000 4.427704 4.722024 5.281004 3.395916 2.315294 4.496682 4.755276 5.629981 2.925366 3.132431 4.276560 1.956108 1.705123 2.439373 4.602575 4.789387 3.618925 3.820534 3.781961 4.099389 3.557241 3.211835 3.400467 3.816216 0.986484 0.000000 3.945704 4.054325 4.796566 3.712240 3.401735 5.082550 3.797259 4.581323 2.933182 3.161100 3.094721 1.975429 3.080138 3.835269 5.181838 5.616775 4.122125 3.997454 3.760515 3.712696 3.780906 1.876493 2.419158 2.423707 0.975558 1.572224 0.000000 8.572413 8.327230 9.532940 2.315859 6.499349 7.693101 7.250279 7.653030 3.251722 3.855017 7.109597 3.933351 6.165435 6.805235 0.963403 1.550517 7.113783 7.708224 5.165957 5.822039 5.698959 7.366661 7.889074 8.019449 5.109110 5.432030 5.865609 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1928,.2835,-.2851;-3.0447,-.6323,-.5938;-4.1368,.4635,-.3645;2.9971,-.7329,-.0688;-.1264,2.516,-.2555;-1.3956,2.1662,-2.3618;-1.9099,-2.145,-.4902;-2.1271,-3.0674,-.6681;2.0518,-.9657,.1331;1.4312,-.883,-.6772;-1.734,-2.0639,.4654;1.612,-.3869,.921;.4501,2.64,.5206;.4533,3.5744,.7479;4.5769,-.4399,-.3925;5.017,.4113,-.488;-1.1608,1.6876,-1.5585;-1.9941,1.3437,-1.1745;.2844,-.7569,-1.6689;-.4503,-1.3494,-1.4287;-.1117,.1293,-1.7682;-1.73,-.7341,1.9353;-2.3514,-.1445,1.4699;-2.1066,-.9044,2.8068;.8875,.3584,1.8416;.7412,1.2691,1.4917;.0038,-.02,2.008;5.265,-1.1125,-.3441; 0.9039816 0.4721431 0.4410713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659522655132 -688.659522655 1 6.864538402752e+02 -2.819206609017e+03 8.425459414332e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1310.800S Tue Aug 1 12:53:48 2023 -19.28991 -19.28638 -19.28389 -19.28313 -19.27640 -19.27446 -19.25204 -19.25110 -19.24835 -1.19695 -1.18275 -1.16974 -1.16692 -1.16412 -1.16097 -1.14603 -1.13802 -1.13063 -0.71477 -0.71252 -0.69266 -0.69012 -0.68663 -0.68594 -0.68392 -0.67081 -0.66604 -0.66297 -0.57617 -0.57009 -0.56243 -0.55358 -0.54545 -0.53545 -0.52136 -0.51099 -0.50047 -0.48851 -0.47793 -0.47339 -0.46868 -0.46719 -0.45333 -0.44985 -0.44404 -0.13617 -0.10336 -0.09694 -0.08574 -0.08192 -0.05909 -0.04245 -0.02306 -0.01755 -0.01564 -0.01269 -0.00701 -0.00216 0.00895 0.01334 0.01944 0.02531 0.02772 0.03750 0.04217 0.05083 0.05739 0.06514 0.07224 0.07661 0.07946 0.08575 0.09504 0.10026 0.10388 0.10737 0.11293 0.11990 0.12552 0.12826 0.13453 0.13932 0.14264 0.14761 0.15582 0.16173 0.17237 0.17656 0.18267 0.19660 0.20207 0.21144 0.23179 0.24926 0.26690 0.27372 0.29191 0.29787 0.33103 0.35566 0.36808 0.37682 0.38792 0.39601 0.39781 0.40004 0.41216 0.42318 0.43275 0.43508 0.45326 0.47554 0.48660 0.49255 0.51353 0.51560 0.52472 0.53480 0.55247 0.77142 0.78740 0.80995 0.81997 0.82854 0.84151 0.84495 0.84663 0.85269 0.85876 0.87092 0.87346 0.87491 0.89226 0.89449 0.90867 0.91899 0.93116 0.93686 0.94087 0.94507 0.95766 0.96341 0.96695 0.97911 0.98690 1.00581 1.08501 1.09189 1.11255 1.11691 1.11963 1.12676 1.14545 1.15761 1.16195 1.18241 1.18565 1.20171 1.22238 1.22615 1.23679 1.25416 1.27492 1.27874 1.28943 1.30967 1.32805 1.34420 1.35255 1.37245 1.37696 1.40078 1.41978 1.43296 1.44964 1.45637 1.46930 1.49341 1.50072 1.50555 1.54516 1.56931 1.58458 1.59737 1.61964 1.63565 1.65226 1.67608 1.68663 1.73684 1.76255 1.83334 1.84631 1.86848 1.87284 1.88204 1.89271 1.92089 1.94625 1.97779 2.02127 2.04471 2.06778 2.09939 2.11070 2.12506 2.13805 2.17577 2.19849 2.21580 2.24205 2.25449 2.29343 2.34232 2.36220 2.36841 2.38433 2.41760 2.44281 2.46256 2.48818 2.49617 2.52109 2.54434 2.56979 2.62298 2.64907 2.67113 2.67626 2.68115 2.73723 2.93034 2.93322 2.93500 2.94077 2.95314 2.97296 2.99217 2.99586 2.99729 3.01224 3.01701 3.03141 3.03512 3.05949 3.08845 3.12482 3.14169 3.15318 3.15560 3.16197 3.17365 3.18478 3.19463 3.21336 3.22949 3.23623 3.51104 3.53283 3.55162 3.55544 3.56367 3.57447 3.58805 3.61477 3.63904 3.70914 3.72280 3.73580 3.75449 3.75597 3.77991 3.78836 3.79499 3.81386 3.82248 4.79538 4.82861 4.84418 4.85181 4.86771 4.89385 4.90005 4.91724 4.96860 5.19681 5.21109 5.21577 5.26041 5.28777 5.29059 5.30576 5.36557 5.46429 5.48492 5.49184 5.49778 5.51946 5.55500 5.58786 5.58977 5.65407 5.74267 49.71037 49.74091 49.74310 49.75392 49.76348 49.76933 49.78074 49.81549 49.82940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.667127 0.343328 0.332851 0.542634 0.368774 0.321403 -0.663204 0.336639 -0.720813 0.467873 0.333523 0.480904 -0.687512 0.330169 -0.629746 0.313648 -0.695851 0.378224 -0.631181 0.355585 0.350974 -0.655797 0.335580 0.320053 -0.636934 0.398084 0.361517 0.316403 1.00000 -2.1936 0.3077 -0.4324 2.2569 9.2004 -32.3126 -49.5683 2.2449 -3.2627 -5.2913 33.4272 -8.0858 -25.3414 2.2449 -3.2627 -5.2913 127.0884 16.5640 11.8870 -19.5873 -22.3500 -19.7958 -41.4756 9.3738 -8.4436 10.0644 -140.8129 -397.8891 -496.4109 -105.9350 -80.7163 74.4601 30.7025 -43.5868 -79.6607 -305.4915 -360.5473 -168.2687 -20.5018 31.3050 4.9229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF109 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6595227 RMSD=1.438e-09 Dipole=-0.7600443,-0.4573199,-0.0398613 Quadrupole=19.9646546,-2.7597007,-17.2049539,7.6402896,10.5824461,2.6554935 PG=C01 [X(H19O9)] 0 -2.8349953595 -1.4597867741 -0.4328926164 0 -3.0918085214 -0.670933917 0.0846416671 0 -3.6359474329 -1.9736727524 -0.588398692 0 2.4475103538 1.6802373916 0.8437914874 0 0.8430072776 -2.3774430364 -0.299703923 0 -0.6861214087 -3.0812485913 1.5267441178 0 -2.6349288674 1.110782606 0.5355299442 0 -3.2136188289 1.8129853566 0.854275543 0 1.5150485337 1.6123223396 0.50552874 0 0.8908132508 1.1004232584 1.1355446917 0 -2.3369382468 1.3594855069 -0.3589590157 0 1.426459869 1.153482926 -0.4592228029 0 1.5039967702 -2.0755325531 -0.9493191726 0 1.8973587616 -2.8499881626 -1.3617618246 0 3.9698885042 1.8836421274 1.416036697 0 4.6942873747 1.2491477575 1.41932372 0 -0.5699480881 -2.3517444342 0.9072863494 0 -1.4234751601 -2.2313110224 0.4412796779 0 -0.2172955593 0.3158337493 1.8218403894 0 -1.0937535836 0.6545429816 1.565533116 0 -0.2437414172 -0.6442366236 1.6497334047 0 -1.6509338122 0.5685016524 -2.042034923 0 -2.0397268774 -0.3042089911 -1.8482950532 0 -1.9654610795 0.8259581406 -2.9167935983 0 1.1575363428 0.4816899021 -1.644222387 0 1.3412625976 -0.4808604863 -1.5306810558 0 0.2205348121 0.5561902317 -1.9053577991 0 4.3409557363 2.7408307927 1.652006459 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.835,-1.4598,-.4329;-3.0918,-.6709,.0846;-3.6359,-1.9737,-.5884;2.4475,1.6802,.8438;.843,-2.3774,-.2997;-.6861,-3.0812,1.5267;-2.6349,1.1108,.5355;-3.2136,1.813,.8543;1.515,1.6123,.5055;.8908,1.1004,1.1355;-2.3369,1.3595,-.359;1.4265,1.1535,-.4592;1.504,-2.0755,-.9493;1.8974,-2.85,-1.3618;3.9699,1.8836,1.416;4.6943,1.2491,1.4193;-.5699,-2.3517,.9073;-1.4235,-2.2313,.4413;-.2173,.3158,1.8218;-1.0938,.6545,1.5655;-.2437,-.6442,1.6497;-1.6509,.5685,-2.042;-2.0397,-.3042,-1.8483;-1.9655,.826,-2.9168;1.1575,.4817,-1.6442;1.3413,-.4809,-1.5307;.2205,.5562,-1.9054;4.341,2.7408,1.652; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF109 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 601.5714221318 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0241174778 0.000000 0.977795 0.000000 0.964254 1.564033 0.000000 6.276507 6.065342 7.239523 0.000000 3.793091 4.306120 4.506374 4.510741 0.000000 3.329711 3.698190 3.795000 5.740890 2.483846 0.000000 2.754214 1.893820 3.432072 5.123523 4.996136 4.727947 0.000000 3.537117 2.603273 4.074120 5.662695 5.945383 5.549233 0.964142 0.000000 5.407529 5.158831 6.370934 0.994243 4.125320 5.283714 4.180282 4.745754 0.000000 4.785010 4.483679 5.737038 1.686597 3.762682 4.486217 3.576448 4.175311 1.024027 0.000000 2.863883 2.211157 3.584691 4.943727 4.907158 5.099136 0.975070 1.564023 3.955890 3.566376 0.000000 4.998987 4.902962 5.951786 1.737199 3.582360 5.132252 4.181655 4.867294 1.071973 1.683157 3.770365 0.000000 4.412787 4.915628 5.153607 4.267467 0.974709 3.455282 5.430293 6.374121 3.964464 3.848291 5.186584 3.266917 0.000000 5.019027 5.633130 5.655395 5.068538 1.569370 3.882180 6.311026 7.264725 4.852335 4.780735 6.054300 4.130872 0.961574 0.000000 7.804070 7.626666 8.760444 1.639046 5.556798 6.807410 6.707922 7.205786 2.632276 3.189485 6.572778 3.243264 5.229780 5.866754 0.000000 8.213351 8.129660 9.154798 2.359043 5.562335 6.907436 7.383607 7.948092 3.327834 3.816944 7.253454 3.770515 5.180919 5.688599 0.962989 0.000000 2.778868 3.140326 3.432253 5.036463 1.858475 0.964054 4.048635 4.933232 4.496937 3.755448 4.301030 4.259062 2.797235 3.388868 6.229562 6.398498 0.000000 1.830797 2.311991 2.453905 5.517858 2.389007 1.563431 3.556135 4.442017 4.838653 4.115627 3.790596 4.515514 3.244707 3.829054 6.853566 7.106137 0.979885 0.000000 3.884456 3.500628 4.768467 3.149503 3.588723 3.441954 2.851577 3.486488 2.532701 1.521344 3.215273 2.933741 4.044849 4.962813 4.489455 5.015650 2.841962 3.138274 0.000000 3.390578 2.818182 4.243782 3.756795 4.052541 3.758165 1.909000 2.518274 2.974357 2.078991 2.397107 3.271094 4.530574 5.458713 5.212821 5.820339 3.121766 3.114613 0.973959 0.000000 3.423018 3.249879 4.275944 3.646307 2.825833 2.479890 3.168488 3.935844 3.081332 2.143698 3.525794 3.235593 3.443584 4.303342 4.919295 5.293592 1.890297 2.317528 0.975733 1.554490 0.000000 2.846980 2.852205 3.537794 5.134315 4.234861 5.194971 2.811789 3.518428 4.195603 4.103709 1.982171 3.509679 4.258935 4.973854 6.729153 7.259898 4.288923 3.749339 4.129006 3.651356 4.132805 0.000000 1.992781 2.231055 2.631039 5.596486 3.873834 4.575488 2.835329 3.628281 4.674399 4.411843 2.252629 4.008596 4.062477 4.713634 7.180392 7.644423 3.734418 3.055428 4.144346 3.669917 3.946820 0.974843 0.000000 3.485754 3.538073 4.006230 5.860555 4.999843 6.053759 3.528151 4.093053 4.944149 4.965388 2.639160 4.201435 4.932215 5.554465 7.424317 7.958219 5.164188 4.573543 5.076511 4.569520 5.096956 0.964580 1.557075 0.000000 4.601843 4.730163 5.488265 3.048075 3.175106 5.113573 4.419261 5.207863 2.455112 2.860258 3.825412 1.388470 2.672510 3.424500 4.386340 4.741615 4.186018 4.286177 3.732461 3.924374 3.752524 2.837833 3.298754 3.389848 0.000000 4.427704 4.722024 5.281004 3.395916 2.315294 4.496682 4.755276 5.629981 2.925366 3.132431 4.276560 1.956108 1.705123 2.439373 4.602575 4.789387 3.618925 3.820534 3.781961 4.099389 3.557241 3.211835 3.400467 3.816216 0.986484 0.000000 3.945704 4.054325 4.796566 3.712240 3.401735 5.082550 3.797259 4.581323 2.933182 3.161100 3.094721 1.975429 3.080138 3.835269 5.181838 5.616775 4.122125 3.997454 3.760515 3.712696 3.780906 1.876493 2.419158 2.423707 0.975558 1.572224 0.000000 8.572413 8.327230 9.532940 2.315859 6.499349 7.693101 7.250279 7.653030 3.251722 3.855017 7.109597 3.933351 6.165435 6.805235 0.963403 1.550517 7.113783 7.708224 5.165957 5.822039 5.698959 7.366661 7.889074 8.019449 5.109110 5.432030 5.865609 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1928,.2835,-.2851;-3.0447,-.6323,-.5938;-4.1368,.4635,-.3645;2.9971,-.7329,-.0688;-.1264,2.516,-.2555;-1.3956,2.1662,-2.3618;-1.9099,-2.145,-.4902;-2.1271,-3.0674,-.6681;2.0518,-.9657,.1331;1.4312,-.883,-.6772;-1.734,-2.0639,.4654;1.612,-.3869,.921;.4501,2.64,.5206;.4533,3.5744,.7479;4.5769,-.4399,-.3925;5.017,.4113,-.488;-1.1608,1.6876,-1.5585;-1.9941,1.3437,-1.1745;.2844,-.7569,-1.6689;-.4503,-1.3494,-1.4287;-.1117,.1293,-1.7682;-1.73,-.7341,1.9353;-2.3514,-.1445,1.4699;-2.1066,-.9044,2.8068;.8875,.3584,1.8416;.7412,1.2691,1.4917;.0038,-.02,2.008;5.265,-1.1125,-.3441; 0.9039816 0.4721431 0.4410713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.34D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 566 565 566 566 566 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667321081547 -688.686346477931 -0.019025396384 -688.686446063961 -0.000099586031 -688.686495881079 -0.000049817118 -688.686507458369 -0.000011577290 -688.686507596926 -0.000000138557 -688.686507644506 -0.000000047580 -688.686507646209 -0.000000001703 -688.686507646257 -0.000000000048 -688.686507646 9 6.863842694279e+02 -2.819228035125e+03 8.426099533973e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1161.500S Tue Aug 1 12:56:14 2023 -19.29079 -19.28468 -19.28275 -19.28196 -19.27671 -19.27340 -19.25284 -19.25216 -19.24822 -1.19697 -1.18048 -1.16756 -1.16495 -1.16348 -1.15904 -1.14551 -1.13739 -1.12979 -0.71452 -0.71023 -0.69254 -0.68818 -0.68591 -0.68380 -0.68181 -0.67022 -0.66560 -0.66223 -0.57638 -0.56987 -0.56205 -0.55338 -0.54517 -0.53563 -0.52192 -0.51210 -0.50164 -0.48792 -0.47707 -0.47285 -0.46987 -0.46699 -0.45495 -0.45133 -0.44483 -0.13628 -0.10448 -0.09753 -0.08653 -0.08238 -0.05992 -0.04352 -0.02436 -0.01931 -0.01587 -0.01305 -0.00771 -0.00202 0.00746 0.01263 0.01740 0.02322 0.02607 0.03650 0.04071 0.04919 0.05596 0.06436 0.06957 0.07402 0.07615 0.08072 0.09127 0.09645 0.09993 0.10544 0.10982 0.11654 0.12227 0.12421 0.12940 0.13523 0.13889 0.14383 0.15119 0.15917 0.16880 0.16923 0.17613 0.18791 0.19880 0.20155 0.22636 0.24056 0.25531 0.26030 0.27705 0.28109 0.31502 0.33129 0.33700 0.35054 0.35656 0.35937 0.36531 0.37547 0.37683 0.38965 0.39424 0.40275 0.41267 0.42940 0.43394 0.43870 0.44725 0.46371 0.46584 0.47166 0.48805 0.49348 0.49597 0.50369 0.50976 0.52275 0.52458 0.54454 0.55685 0.56898 0.57250 0.58350 0.59323 0.61946 0.62778 0.63146 0.64236 0.65141 0.66397 0.67573 0.68080 0.69842 0.70405 0.71239 0.71865 0.72208 0.73921 0.73989 0.74883 0.75670 0.75915 0.77151 0.77256 0.77740 0.78068 0.79071 0.79886 0.80527 0.82750 0.83276 0.83700 0.84517 0.85194 0.85340 0.86537 0.86798 0.87059 0.88233 0.89063 0.89591 0.90702 0.90899 0.92138 0.92935 0.93529 0.94908 0.95022 0.96798 0.97550 0.98793 0.99627 1.00270 1.01156 1.01856 1.02528 1.02987 1.04431 1.04554 1.05718 1.06272 1.06843 1.07973 1.09264 1.10691 1.11205 1.11739 1.13224 1.13698 1.14269 1.15139 1.15978 1.16190 1.16916 1.18009 1.19529 1.21036 1.21894 1.23104 1.24017 1.25202 1.28502 1.30554 1.30954 1.32573 1.33687 1.35800 1.36161 1.37667 1.38263 1.38382 1.39295 1.39770 1.41986 1.42079 1.43060 1.44645 1.45128 1.46444 1.47364 1.49254 1.51796 1.54236 1.55359 1.56507 1.58197 1.59235 1.60142 1.61426 1.64069 1.65024 1.66026 1.70481 1.74931 1.75971 1.79740 1.83604 1.87366 1.89416 1.92568 1.92995 1.96089 1.99991 2.00500 2.01451 2.06153 2.10313 2.11479 2.13669 2.20199 2.55088 2.55668 2.57444 2.58563 2.60928 2.61878 2.62441 2.63481 2.64249 2.66795 2.67351 2.73025 2.75371 2.77010 2.81579 2.83770 2.84789 2.86120 2.88638 2.92546 2.95416 2.97218 3.01190 3.02274 3.03406 3.05855 3.06681 3.09392 3.10948 3.11155 3.12029 3.12542 3.14913 3.15408 3.16286 3.17282 3.18643 3.19780 3.19851 3.21563 3.21730 3.22918 3.22949 3.25264 3.27330 3.28010 3.28672 3.29814 3.30219 3.31986 3.32438 3.33355 3.34074 3.35176 3.36725 3.37625 3.39012 3.40071 3.40583 3.42956 3.45309 3.46265 3.47425 3.52664 3.56362 3.61269 3.64951 3.66277 3.68192 3.70682 3.75717 3.77606 3.80962 3.82068 3.85222 3.85844 3.87365 3.88626 3.90133 3.91096 3.93282 3.94139 3.96675 3.97685 3.99645 4.00215 4.00773 4.01755 4.05837 4.07283 4.09695 4.12546 4.14777 4.17272 4.20570 4.21092 4.23950 4.24348 4.26216 4.28017 4.30182 4.31183 4.43960 4.46022 4.46875 4.47639 4.48082 4.50008 4.52834 4.58385 4.62280 4.64873 4.65279 4.65870 4.67583 4.68707 4.69809 4.71349 4.73201 4.76749 4.81340 4.86679 4.92088 4.95914 4.96954 4.97762 4.98118 4.98997 4.99720 5.01852 5.02887 5.03439 5.06289 5.07209 5.07817 5.09116 5.09517 5.09677 5.10192 5.11480 5.12248 5.13374 5.14561 5.14795 5.15438 5.16692 5.17715 5.18487 5.20241 5.21050 5.22352 5.22947 5.24786 5.26679 5.28264 5.30232 5.31413 5.32470 5.32858 5.33437 5.34645 5.36899 5.38947 5.40131 5.40632 5.41141 5.42643 5.43469 5.43897 5.44122 5.45422 5.46372 5.46963 5.47270 5.48113 5.49152 5.51474 5.53405 5.58633 5.60489 5.61823 5.62199 5.63272 5.63808 5.64753 5.65287 5.66797 5.67755 5.69054 5.71340 5.72524 5.74567 6.55970 6.64219 6.80576 6.82070 6.82527 6.83491 6.85455 6.86058 6.86756 6.87904 6.88403 6.88876 6.91069 6.91455 6.92186 6.93844 6.96455 7.00695 7.01466 14.19116 14.20711 14.21245 14.21564 14.22544 14.23377 14.24545 14.24835 14.25165 14.25499 14.26725 14.28016 14.28209 14.28651 14.29158 14.29763 14.30565 14.31144 14.32814 14.33830 14.34347 14.35404 14.36890 14.37468 14.38309 14.38937 14.42665 14.53655 14.53891 14.54220 14.54718 14.54854 14.56063 14.57324 14.58490 14.70878 14.75882 14.89856 14.91111 14.91410 14.91774 14.92302 14.94570 14.95219 14.96383 49.82627 49.83825 49.85761 49.86436 49.87501 49.88288 49.92435 49.95520 49.97190 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.628639 0.342548 0.288580 0.515245 0.374966 0.280513 -0.596856 0.294196 -0.812504 0.550847 0.324277 0.596839 -0.633923 0.261972 -0.499234 0.248075 -0.670541 0.405592 -0.670848 0.347749 0.353881 -0.620599 0.332667 0.285073 -0.715803 0.414582 0.377982 0.253362 1.00000 -1.9134 0.2112 -0.4158 1.9694 8.1712 -32.4391 -48.9530 2.0608 -3.1118 -5.0643 32.5782 -8.0321 -24.5460 2.0608 -3.1118 -5.0643 124.5836 15.5304 11.9293 -18.4226 -21.8998 -19.3372 -39.7532 8.7916 -8.4488 9.8425 -179.6025 -403.9426 -491.7324 -107.4097 -78.8685 73.7657 31.4541 -42.4161 -78.5571 -304.6988 -360.2086 -167.1666 -18.9921 31.5358 5.3737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF109 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6865076 RMSD=6.520e-09 Dipole=-0.6734311,-0.3828795,-0.0155328 Quadrupole=19.3903138,-2.736368,-16.6539458,7.5686061,10.251138,2.6027707 PG=C01 [X(H19O9)] 0 -2.8349953595 -1.4597867741 -0.4328926164 0 -3.0918085214 -0.670933917 0.0846416671 0 -3.6359474329 -1.9736727524 -0.588398692 0 2.4475103538 1.6802373916 0.8437914874 0 0.8430072776 -2.3774430364 -0.299703923 0 -0.6861214087 -3.0812485913 1.5267441178 0 -2.6349288674 1.110782606 0.5355299442 0 -3.2136188289 1.8129853566 0.854275543 0 1.5150485337 1.6123223396 0.50552874 0 0.8908132508 1.1004232584 1.1355446917 0 -2.3369382468 1.3594855069 -0.3589590157 0 1.426459869 1.153482926 -0.4592228029 0 1.5039967702 -2.0755325531 -0.9493191726 0 1.8973587616 -2.8499881626 -1.3617618246 0 3.9698885042 1.8836421274 1.416036697 0 4.6942873747 1.2491477575 1.41932372 0 -0.5699480881 -2.3517444342 0.9072863494 0 -1.4234751601 -2.2313110224 0.4412796779 0 -0.2172955593 0.3158337493 1.8218403894 0 -1.0937535836 0.6545429816 1.565533116 0 -0.2437414172 -0.6442366236 1.6497334047 0 -1.6509338122 0.5685016524 -2.042034923 0 -2.0397268774 -0.3042089911 -1.8482950532 0 -1.9654610795 0.8259581406 -2.9167935983 0 1.1575363428 0.4816899021 -1.644222387 0 1.3412625976 -0.4808604863 -1.5306810558 0 0.2205348121 0.5561902317 -1.9053577991 0 4.3409557363 2.7408307927 1.652006459